GENERAL INFO

Title: /Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_A6_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494326
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 C5 1.426487
C1 H6 1.081725
C1 C2 1.425206
C1 Fe19 2.058687
C2 H7 1.082564
C2 C3 1.440280
C2 Fe19 2.033576
C3 P20 1.817683
C3 Fe19 2.032504
C3 C4 1.436701
C4 C5 1.426676
C4 Fe19 2.042958
C4 H8 1.081154
C5 Fe19 2.058383
C5 H9 1.082135
C10 Fe19 2.057964
C10 C12 1.426447
C10 H13 1.082102
C10 C11 1.426359
C11 Fe19 2.054869
C11 C14 1.426001
C11 H15 1.081922
C12 Fe19 2.049247
C12 H17 1.081427
C12 C16 1.435471
C14 Fe19 2.032688
C14 C16 1.438861
C14 H18 1.081942
C16 Fe19 2.039094
C16 P21 1.826517
P20 C22 1.838188
P20 C33 1.839086
P20 Ni66 2.169859
P21 C55 1.839981
P21 Ni66 2.172799
P21 C44 1.843614
C22 C23 1.398380
C22 C24 1.397495
C23 H26 1.087339
C23 C25 1.390423
C24 H28 1.090033
C24 C27 1.392078
C25 H30 1.086387
C25 C29 1.393887
C27 C29 1.391323
C27 H31 1.086147
C29 H32 1.086349
C33 C34 1.400861
C33 C35 1.397339
C34 C36 1.389648
C34 H37 1.087516
C35 H39 1.086576
C35 C38 1.392362
C36 C40 1.393377
C36 H41 1.086351
C38 H42 1.086397
C38 C40 1.391358
C40 H43 1.086054
C44 C45 1.400027
C44 C46 1.397159
C45 C47 1.388470
C45 H48 1.087148
C46 C49 1.393187
C46 H50 1.085699
C47 H52 1.085874
C47 C51 1.393115
C49 H53 1.086521
C49 C51 1.390311
C51 H54 1.086356
C55 C56 1.397931
C55 C57 1.395569
C56 C58 1.390278
C56 H59 1.087359
C57 H61 1.089113
C57 C60 1.391780
C58 C62 1.393627
C58 H63 1.086380
C60 H64 1.086445
C60 C62 1.391204
C62 H65 1.086417
Ni66 C69 1.987534
Ni66 C68 1.980140
C67 N84 1.312774
C67 H70 1.090020
C67 C73 1.418478
C68 O76 1.444100
C68 C69 1.445965
C68 N84 1.362345
C69 C71 1.423600
C69 H75 1.088135
C71 H72 1.087631
C71 C73 1.374180
C73 H74 1.085404
O76 S77 1.643735
S77 C80 1.899196
S77 O78 1.454720
S77 O79 1.457320
C80 F83 1.335489
C80 F82 1.338857
C80 F81 1.335804

Solvation input

CPCM Dielectric -0.01966400225507Eh

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 -5976.69755866309242 Eh
Nuclear Repulsion 10389.41079386403544 Eh
Electronic Energy -16367.63601352383012 Eh
One Electron Energy -28955.11277128469374 Eh
Two Electron Energy 12587.47675776086362 Eh
Potential Energy -11941.88111371269224 Eh
Kinetic Energy 5965.18355504959982 Eh
Virial Ratio 2.00193020105873

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 26.878428200 -23.386705829 3.491722372
y 14.404875390 -14.282763353 0.122112037
z -0.762779913 2.390604113 1.627824200
μ [Debye] 9.797254171

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.69755866 Eh
Final Single Point Energy -5976.69755866 Eh
CPCM Dielectric -0.019664 Eh
Nuclear Repulsion 10389.41079386 Eh

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