Struktur FeSO4

Internal Coordinates
Atom Bond Bond Angle First
Atom Length atom Angle

Third Second

Angle

Atom Angle

Type

S(3)
O(2)

S(3)

1.693

O(5)

S(3)

1.693 O(2)

107.697

O(4)

S(3)

1.454 O(2)

108.487

O(5)

108.615

Pro-S

O(6)

S(3)

1.454 O(2)

108.538

O(4)

114.794

Pro-S

Fe(1) O(2)

1.810 S(3)

109.500

O(5)

176.000

Dihedral

H(7)

Fe(1) 1.522 O(2)

109.500

O(5)

109.500

Pro-R

H(8)

Fe(1) 1.522 O(2)

109.500

O(5)

109.500

Pro-S

Pi bond orders
Stretch:

25393.306

Bend:

883.9866

Stretch-Bend: -208.7227
Torsion:

0.0000

Non-1,4 VDW: -0.2113

1,4 VDW:

2.3560

Dipole/Dipole: 14.7765
Total:

26085.491

The steric energy for frame 1: 26085.492 kcal/mole

Bond Length
Atom

Actual Optimal

Fe(1)-O(2)

1.243

Fe(1)-O(5)

1.453

Fe(1)-H(7)

1.847

Fe(1)-H(8)

1.849

O(2)-S(3)

1.753

O(2)-Lp(9)

0.578 0.600

O(2)-Lp(10)

0.583 0.600

S(3)-O(4)

1.443 1.450

S(3)-O(5)

0.972

S(3)-O(6)

1.446 1.450

O(5)-Lp(11)

2.518 0.600

O(5)-Lp(12)

2.517 0.600

Steric Energy Detail

1065.7956

Bend:

1310.7336

Stretch-Bend: 79.5379
Torsion:

0.0000

Non-1,4 VDW: 117.5207

430.4236
3004.0115

Note: Due to high VDW interactions, some terms were not computed.

cubic stretch: -2.0000

Length R(0)

K(S)

Energy

Fe-O

1.243

1.8100 5.0000 332.854Fe(1)-O(2)

Fe-O

1.453

1.8100 5.0000 92.0742Fe(1)-O(5)

Fe-H

1.847

1.5220 5.0000 22.6944Fe(1)-H(7)

Fe-H

1.849

1.5220 5.0000 22.8555Fe(1)-H(8)

O-S

1.753

1.6600 5.0000 2.6100 O(2)-S(3)

O-Lp

0.600

0.6000 4.6000 0.0000 O(2)-Lp(9)

O-Lp

0.600

0.6000 4.6000 0.0000 O(2)-Lp(10)

S-O

1.443

1.4500 8.4120 0.0266 S(3)-O(4)

S-O

0.972

1.6600 5.0000 592.670S(3)-O(5)

S-O

1.446

1.4500 8.4120 0.0104 S(3)-O(6)

O-Lp

0.600

0.6000 4.6000 0.0000 O(5)-Lp(11)

O-Lp

0.600

0.6000 4.6000 0.0000 O(5)-Lp(12)

Atom Pair

R#

RV

KV

Energy (1,4)

Fe,O

2.752

R#

4.2900 0.1149 7.2574 4

Fe(1),O(4)

Fe,O

2.661

R#

4.2900 0.1149 9.7465 4

Fe(1),O(6)

O,Lp

0.659

R#

2.9400 0.0283 188.8994

O(2),Lp(11)

O,Lp

0.762

R#

2.9400 0.0283 141.5784

O(2),Lp(12)

S,H

3.708

R#

3.6100 0.0974 -0.1135 4

S(3),H(7)

S,H

3.616

R#

3.6100 0.0974 -0.1083 4

S(3),H(8)

O,H

4.413

R#

3.2400 0.0557 -0.0229

O(4),H(7)

O,H

3.372

R#

3.2400 0.0557 -0.0648

O(4),H(8)

O,Lp

2.622

R#

2.9400 0.0325 -0.0096 4

O(4),Lp(9)

O,Lp

3.086

R#

2.9400 0.0325 -0.0358 4

O(4),Lp(10)

O,Lp

2.211

R#

2.9400 0.0325 0.3739 4

O(4),Lp(11)

O,Lp

2.493

R#

2.9400 0.0325 0.0383 4

O(4),Lp(12)

O,Lp

1.194

R#

2.9400 0.0283 36.93134

O(5),Lp(9)

O,Lp

1.142

R#

2.9400 0.0283 45.28254

O(5),Lp(10)

O,H

3.444

R#

3.2400 0.0557 -0.0634

O(6),H(7)

O,H

4.196

R#

3.2400 0.0557 -0.0300

O(6),H(8)

O,Lp

3.088

R#

2.9400 0.0325 -0.0357 4

O(6),Lp(9)

O,Lp

2.665

R#

2.9400 0.0325 -0.0188 4

O(6),Lp(10)

O,Lp

2.409

R#

2.9400 0.0325 0.0938 4

O(6),Lp(11)

O,Lp

2.090

R#

2.9400 0.0325 0.7362 4

O(6),Lp(12)

H,Lp

3.152

R#

2.7000 0.0274 -0.0252 4

H(7),Lp(9)

H,Lp

2.658

R#

2.7000 0.0274 -0.0261 4

H(7),Lp(10)

H,Lp

3.313

R#

2.7000 0.0274 -0.0202 4

H(7),Lp(11)

H,Lp

3.061

R#

2.7000 0.0274 -0.0276 4

H(7),Lp(12)

H,Lp

2.659

R#

2.7000 0.0274 -0.0261 4

H(8),Lp(9)

H,Lp

3.179

R#

2.7000 0.0274 -0.0244 4

H(8),Lp(10)

H,Lp

3.151

R#

2.7000 0.0274 -0.0250 4

H(8),Lp(11)

H,Lp

3.390

R#

2.7000 0.0274 -0.0182 4

H(8),Lp(12)

Lp,Lp 0.822

R#

2.4000 0.0160 41.7464

Lp(9),Lp(11)

Lp,Lp 1.204

R#

2.4000 0.0160 6.5187

Lp(9),Lp(12)

Lp,Lp 0.995

R#

2.4000 0.0160 18.9395

Lp(10),Lp(11)

Lp,Lp 0.773

R#

2.4000 0.0160 50.4971

Lp(10),Lp(12)

ATOMS

Theta TZero KB

O-S-O 108.085
109.5000
O(2)-S(3)-O(4)
O-S-O 7.485
O(5)

109.5000

EB
0.5000

0.5000

O-S-O 108.268
109.5000
O(2)-S(3)-O(6)

KSB

ESB
0.0219

978.5820
0.5000

0.0166

0.25
0.25

-0.0770

38.0907
0.25

O(2)-S(3)-0.0690

O-S-O 108.664
109.5000
O(4)-S(3)-O(5)

0.5000

0.0077

0.25

0.3647

O-S-O 115.943
116.6000
O(4)-S(3)-O(6)

0.9000

0.0085

0.25

0.0044

O-S-O 101.794
109.5000
O(5)-S(3)-O(6)

0.5000

0.6509

0.25

3.3488

Fe-O-S 95.955 109.5000

0.5000

2.0150

0.12

1.9319

Fe(1)-O(2)-

Fe-O-Lp

109.500

109.5000

0.5000

0.0000

Fe(1)-O(2)-Lp(9)

Fe-O-Lp

109.500

109.5000

0.5000

0.0000

Fe(1)-O(2)-Lp(10)

S-O-Lp 109.500

109.5000

0.5000

0.0000

S(3)-O(2)-Lp(9)

S-O-Lp 109.500

109.5000

0.5000

0.0000

S(3)-O(2)-Lp(10)

Lp-O-Lp

120.179

131.0000

Fe-O-S 135.530
109.5000
Fe(1)-O(5)-S(3)

0.2400

0.5000

0.6165
7.6629

Lp(9)-O(2)-Lp(10)
0.12

-8.1955

Fe-O-Lp

109.500

109.5000

0.5000

0.0000

Fe(1)-O(5)-Lp(11)

Fe-O-Lp

109.500

109.5000

0.5000

0.0000

Fe(1)-O(5)-Lp(12)

S-O-Lp 109.500

109.5000

0.5000

0.0000

S(3)-O(5)-Lp(11)

S-O-Lp 109.500

109.5000

0.5000

0.0000

S(3)-O(5)-Lp(12)

56.195 131.0000

0.2400

93.9327

Lp(11)-O(5)-Lp(12)

Lp-O-Lp

O-Fe-O 33.362 109.5000

0.5000

212.9368

0.25

44.1389

O(2)-Fe(1)-

O-Fe-H 123.975

109.5000

0.5000

2.3028

O(2)-Fe(1)-H(7)

O-Fe-H 123.888

109.5000

0.5000

2.2750

O(2)-Fe(1)-H(8)

O-Fe-H 129.385

109.5000

0.5000

4.3799

O(5)-Fe(1)-H(7)

O-Fe-H 129.607

109.5000

0.5000

4.4808

O(5)-Fe(1)-H(8)

H-Fe-H 100.727

109.5000

0.5000

0.8437

H(7)-Fe(1)-H(8)

ATOMSOmega V1

V2

Et

O-Fe-O-S-4.211
O(2)-S(3)

0.0000

0.0000

0.0000

0.0000

O(5)-Fe(1)-

O-Fe-O-Lp-117.351
O(2)-Lp(9)

0.0000

0.0000

0.0000

0.0000

O(5)-Fe(1)-

V3

O-Fe-O-Lp108.929
O(2)-Lp(10)

0.0000

0.0000

0.0000

0.0000

O(5)-Fe(1)-

H-Fe-O-S-115.798
O(2)-S(3)

0.0000

0.0000

0.0000

0.0000

H(7)-Fe(1)-

H-Fe-O-Lp131.062
O(2)-Lp(9)

0.0000

0.0000

0.0000

0.0000

H(7)-Fe(1)-

H-Fe-O-Lp-2.658
O(2)-Lp(10)

0.0000

0.0000

0.0000

0.0000

H(7)-Fe(1)-

H-Fe-O-S107.900
O(2)-S(3)

0.0000

0.0000

0.0000

0.0000

H(8)-Fe(1)-

H-Fe-O-Lp-5.240
O(2)-Lp(9)

0.0000

0.0000

0.0000

0.0000

H(8)-Fe(1)-

H-Fe-O-Lp-138.960
O(2)-Lp(10)

0.0000

0.0000

0.0000

0.0000

H(8)-Fe(1)-

O-Fe-O-S169.159
O(5)-S(3)

0.0000

0.0000

0.0000

0.0000

O(2)-Fe(1)-

O-Fe-O-Lp19.135
O(5)-Lp(11)

0.0000

0.0000

0.0000

0.0000

O(2)-Fe(1)-

O-Fe-O-Lp-40.817
O(5)-Lp(12)

0.0000

0.0000

0.0000

0.0000

O(2)-Fe(1)-

H-Fe-O-S-96.947
O(5)-S(3)

0.0000

0.0000

0.0000

0.0000

H(7)-Fe(1)-

H-Fe-O-Lp113.029
O(5)-Lp(11)

0.0000

0.0000

0.0000

0.0000

H(7)-Fe(1)-

H-Fe-O-Lp53.077
O(5)-Lp(12)

0.0000

0.0000

0.0000

0.0000

H(7)-Fe(1)-

H-Fe-O-S75.763
O(5)-S(3)

0.0000

0.0000

0.0000

0.0000

H(8)-Fe(1)-

H-Fe-O-Lp-74.261
O(5)-Lp(11)

0.0000

0.0000

0.0000

0.0000

H(8)-Fe(1)-

H-Fe-O-Lp-134.213
O(5)-Lp(12)

0.0000

0.0000

0.0000

0.0000

H(8)-Fe(1)-

Fe-O-S-O-68.051
S(3)-O(4)

0.0000

0.0000

0.0000

0.0000

Fe(1)-O(2)-

Fe-O-S-O27.616
S(3)-O(5)

0.0000

0.0000

0.0000

0.0000

Fe(1)-O(2)-

Fe-O-S-O58.278
S(3)-O(6)

0.0000

0.0000

0.0000

0.0000

Fe(1)-O(2)-

Lp-O-S-O45.089
S(3)-O(4)

0.0000

0.0000

0.0000

0.0000

Lp(9)-O(2)-

Lp-O-S-O140.756
S(3)-O(5)

0.0000

0.0000

0.0000

0.0000

Lp(9)-O(2)-

Lp-O-S-O171.418
S(3)-O(6)

0.0000

0.0000

0.0000

0.0000

Lp(9)-O(2)-

Lp-O-S-O178.809
O(2)-S(3)-O(4)

0.0000

0.0000

0.0000

0.0000

Lp(10)-

Lp-O-S-O-85.524
O(2)-S(3)-O(5)

0.0000

0.0000

0.0000

0.0000

Lp(10)-

Lp-O-S-O-54.862
O(2)-S(3)-O(6)

0.0000

0.0000

0.0000

0.0000

Lp(10)-

O-S-O-Fe-145.729
O(5)-Fe(1)

0.0000

0.0000

0.0000

0.0000

O(2)-S(3)-

O-S-O-Lp4.296
O(5)-Lp(11)

0.0000

0.0000

0.0000

0.0000

O(2)-S(3)-

O-S-O-Lp64.247
O(5)-Lp(12)

0.0000

0.0000

0.0000

0.0000

O(2)-S(3)-

O-S-O-Fe-58.914
O(5)-Fe(1)

0.0000

0.0000

0.0000

0.0000

O(4)-S(3)-

O-S-O-Lp91.110
O(5)-Lp(11)

0.0000

0.0000

0.0000

0.0000

O(4)-S(3)-

O-S-O-Lp151.062
O(5)-Lp(12)

0.0000

0.0000

0.0000

0.0000

O(4)-S(3)-

O-S-O-Fe63.922
O(5)-Fe(1)

0.0000

0.0000

0.0000

0.0000

O(6)-S(3)-

O-S-O-Lp-146.054
O(5)-Lp(11)

0.0000

0.0000

0.0000

0.0000

O(6)-S(3)-

O-S-O-Lp-86.102
O(5)-Lp(12)

0.0000

0.0000

0.0000

0.0000

O(6)-S(3)-

Dipole(1)

MU(1) Dipole(2)

MU(2) R12(A) E(KCal*DC)

The steric energy for frame 1: 3004.011 kcal/mole

Dyhedral Angle

Atom

Actual Optimal

Fe(1)-O(2)

1.243

Fe(1)-O(5)

1.453

Fe(1)-H(7)

1.847

Fe(1)-H(8)

1.849

O(2)-S(3)

1.753

S(3)-O(4)

1.443 1.450

S(3)-O(5)

0.972

S(3)-O(6)

1.446 1.450

O(5)-Fe(1)-O(2)-S(3) -4.211
O(5)-Fe(1)-O(2)-Lp(9)

-117.351

O(5)-Fe(1)-O(2)-Lp(10)

108.929

H(7)-Fe(1)-O(2)-S(3) -115.798
H(7)-Fe(1)-O(2)-Lp(9)

131.062

H(7)-Fe(1)-O(2)-Lp(10)

-2.658

H(8)-Fe(1)-O(2)-S(3) 107.900
H(8)-Fe(1)-O(2)-Lp(9)

-5.240

H(8)-Fe(1)-O(2)-Lp(10)

-138.960

O(2)-Fe(1)-O(5)-S(3) 169.159
O(2)-Fe(1)-O(5)-Lp(11)

19.135

O(2)-Fe(1)-O(5)-Lp(12)

-40.817

H(7)-Fe(1)-O(5)-S(3) -96.947
H(7)-Fe(1)-O(5)-Lp(11)

113.029

H(7)-Fe(1)-O(5)-Lp(12)

53.077

H(8)-Fe(1)-O(5)-S(3) 75.763
H(8)-Fe(1)-O(5)-Lp(11)

-74.261

H(8)-Fe(1)-O(5)-Lp(12)

-134.213

Fe(1)-O(2)-S(3)-O(4) -68.051
Fe(1)-O(2)-S(3)-O(5) 27.616
Fe(1)-O(2)-S(3)-O(6) 58.278
Lp(9)-O(2)-S(3)-O(4) 45.089
Lp(9)-O(2)-S(3)-O(5) 140.756
Lp(9)-O(2)-S(3)-O(6) 171.418
Lp(10)-O(2)-S(3)-O(4)

178.809

Lp(10)-O(2)-S(3)-O(5)

-85.524

Lp(10)-O(2)-S(3)-O(6)

-54.862

O(2)-S(3)-O(5)-Fe(1) -145.729
O(2)-S(3)-O(5)-Lp(11)

4.296

O(2)-S(3)-O(5)-Lp(12)

64.247

O(4)-S(3)-O(5)-Fe(1) -58.914
O(4)-S(3)-O(5)-Lp(11)

91.110

O(4)-S(3)-O(5)-Lp(12)

151.062

O(6)-S(3)-O(5)-Fe(1) 63.922
O(6)-S(3)-O(5)-Lp(11)

-146.054

O(6)-S(3)-O(5)-Lp(12)

-86.102

Ring Closures
Atom

Actual

Optimal

Fe(1)-O(5)

1.453

O(2)-Fe(1)-O(5)

33.362

Fe(1)-O(5)-S(3)

135.530

Bond Angle
Atom

Actual Optimal

O(2)-Fe(1)-O(5)

20.854

O(2)-Fe(1)-H(7)

109.500

O(2)-Fe(1)-H(8)

109.500

O(5)-Fe(1)-H(7)

109.500

O(5)-Fe(1)-H(8)

109.500

H(7)-Fe(1)-H(8)

140.318

Fe(1)-O(2)-S(3)

109.500

O(2)-S(3)-O(4)

108.487

O(2)-S(3)-O(5)

107.697

O(2)-S(3)-O(6)

108.538

O(4)-S(3)-O(5)

108.615

O(4)-S(3)-O(6)

114.794

O(5)-S(3)-O(6)

108.493

Fe(1)-O(5)-S(3)

22.660

Cartesian Coordinates
Atom X

Fe(1) -1.495 -0.358 0.666

-0.255 0.025 -0.595

S(3)

1.161 0.575 0.153

O(4)

0.881 1.854 0.785

O(5)

2.323 0.812 -1.055

O(6)

1.639 -0.460 1.055

H(7)

-1.488 -1.854 0.948

H(8)

-2.323 0.885 0.958

Lp(9) -0.466 0.450 -0.961

116.600

Lp(11) 2.286 1.374 -1.261

Deviation from the plane

3.248

Fe(1),O(6)

3.160