GENERAL INFO

Title: /5c_TS/3-PyOTf Nidppf_5c_3PyOTf_B1_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494214
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C40H32F3FeNNiO3P2S
Calculation type: Single point
Method: DFT ( wb97m-v )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H6 1.081742
C1 C5 1.425978
C1 C2 1.423641
C1 Fe19 2.062715
C2 C3 1.440045
C2 H7 1.081967
C2 Fe19 2.043395
C3 P20 1.818631
C3 C4 1.438188
C3 Fe19 2.029804
C4 Fe19 2.036761
C4 H8 1.080586
C4 C5 1.425633
C5 Fe19 2.057237
C5 H9 1.082143
C10 H13 1.081873
C10 C12 1.425220
C10 Fe19 2.057798
C10 C11 1.426875
C11 Fe19 2.048502
C11 H15 1.081956
C11 C14 1.427283
C12 C16 1.434405
C12 H17 1.081638
C12 Fe19 2.057092
C14 H18 1.082139
C14 Fe19 2.030273
C14 C16 1.439901
C16 P21 1.826358
C16 Fe19 2.044932
P20 Ni66 2.176150
P20 C22 1.839083
P20 C33 1.833120
P21 C55 1.840992
P21 Ni66 2.227077
P21 C44 1.839990
C22 C24 1.395477
C22 C23 1.399935
C23 C25 1.389727
C23 H26 1.086916
C24 C27 1.392594
C24 H28 1.086774
C25 H30 1.086347
C25 C29 1.394075
C27 C29 1.390640
C27 H31 1.086315
C29 H32 1.086373
C33 C34 1.400078
C33 C35 1.395206
C34 H37 1.087239
C34 C36 1.389388
C35 H39 1.085332
C35 C38 1.390589
C36 H41 1.086468
C36 C40 1.392988
C38 C40 1.390193
C38 H42 1.085528
C40 H43 1.086144
C44 C46 1.398082
C44 C45 1.398859
C45 H48 1.086432
C45 C47 1.390393
C46 H50 1.085697
C46 C49 1.392049
C47 C51 1.392432
C47 H52 1.086207
C49 C51 1.391617
C49 H53 1.086334
C51 H54 1.086385
C55 C57 1.397706
C55 C56 1.397306
C56 C58 1.390541
C56 H59 1.086197
C57 C60 1.391888
C57 H61 1.086004
C58 H63 1.086286
C58 C62 1.392483
C60 C62 1.391130
C60 H64 1.086155
C62 H65 1.086308
Ni66 C78 2.118727
Ni66 C67 1.835796
C67 C80 1.402678
C67 C78 1.421473
O68 S69 1.522374
S69 O72 1.464675
S69 O71 1.490224
S69 C73 1.893485
C70 N84 1.319154
C70 C82 1.412150
C70 H74 1.090516
C73 F76 1.337006
C73 F75 1.342485
C73 F77 1.341243
C78 H79 1.088982
C78 N84 1.368319
C80 H81 1.085771
C80 C82 1.376428
C82 H83 1.086676

Solvation input

CPCM Dielectric -0.02181063904650Eh

Parameters:
Epsilon 2.2706
Refrac 1.5011
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
Fe 1.9400
P 2.1200
Ni 1.8400
O 2.2940
S 2.4900
F 1.7300
N 1.8900

Total SCF energy

Value Units
Total Energy -5976.67778950347929 Eh
Nuclear Repulsion 10470.53339335497003 Eh
Electronic Energy -16448.73618885452743 Eh
One Electron Energy -29117.30415179220654 Eh
Two Electron Energy 12668.56796293768093 Eh
Potential Energy -11941.87089480157374 Eh
Kinetic Energy 5965.19310529809354 Eh
Virial Ratio 2.00192528288735

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -10.499073526 10.723792728 0.224719202
y -40.917659936 36.467619914 -4.450040023
z 9.032199256 -7.959892769 1.072306487
μ [Debye] 11.648868093

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.6777895 Eh
Final Single Point Energy -5976.6777895 Eh
CPCM Dielectric -0.02181064 Eh
Nuclear Repulsion 10470.53339335 Eh

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