GENERAL INFO

Title: /Ni_eta2_complexes/6-OTf Nidppf_e2_6OTf_boat_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494334
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C41H37F3FeNiO3P2S
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 1.426682
C1 H6 1.081853
C1 C2 1.426290
C1 Fe19 2.057860
C2 C3 1.438252
C2 H7 1.082822
C2 Fe19 2.038389
C3 P20 1.822878
C3 Fe19 2.039464
C3 C4 1.435960
C4 C5 1.426912
C4 H8 1.081264
C4 Fe19 2.043806
C5 H9 1.082193
C5 Fe19 2.056195
C10 H13 1.082077
C10 C12 1.426714
C10 C11 1.426118
C10 Fe19 2.057474
C11 C14 1.425902
C11 H15 1.081944
C11 Fe19 2.052825
C12 C16 1.433805
C12 Fe19 2.058136
C12 H17 1.081219
C14 H18 1.082098
C14 C16 1.437400
C14 Fe19 2.038929
C16 P21 1.832846
C16 Fe19 2.050126
P20 C22 1.840779
P20 C33 1.843120
P20 Ni66 2.152398
P21 C55 1.840403
P21 Ni66 2.153647
P21 C44 1.840617
C22 C23 1.398743
C22 C24 1.395845
C23 H26 1.087353
C23 C25 1.390181
C24 C27 1.392232
C24 H28 1.087544
C25 H30 1.086441
C25 C29 1.393803
C27 H31 1.086269
C27 C29 1.391027
C29 H32 1.086408
C33 C34 1.400106
C33 C35 1.395870
C34 H37 1.087055
C34 C36 1.388540
C35 H39 1.086681
C35 C38 1.393509
C36 C40 1.394040
C36 H41 1.086478
C38 H42 1.086481
C38 C40 1.390517
C40 H43 1.086206
C44 C45 1.397507
C44 C46 1.399120
C45 H48 1.087413
C45 C47 1.392204
C46 C49 1.390070
C46 H50 1.087265
C47 H52 1.086099
C47 C51 1.391194
C49 H53 1.086428
C49 C51 1.393956
C51 H54 1.086433
C55 C56 1.396292
C55 C57 1.400335
C56 C58 1.392778
C56 H59 1.085898
C57 H61 1.087560
C57 C60 1.389174
C58 H63 1.086384
C58 C62 1.390608
C60 H64 1.086424
C60 C62 1.393015
C62 H65 1.086157
Ni66 C69 1.944644
Ni66 C67 1.982476
C67 C69 1.415834
C67 C68 1.518675
C67 H70 1.090873
C68 H72 1.098326
C68 H73 1.095028
C68 C71 1.541884
C69 C74 1.506036
C69 O75 1.477138
C71 H77 1.096811
C71 H78 1.095944
C71 C76 1.549244
C74 H79 1.097785
C74 H80 1.094458
C74 C76 1.549087
O75 S81 1.619565
C76 H82 1.096668
C76 H83 1.093705
S81 O84 1.461656
S81 C86 1.898794
S81 O85 1.460088
C86 F87 1.336248
C86 F89 1.335821
C86 F88 1.335620

Solvation input

CPCM Dielectric -0.01659226526053Eh

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

Total SCF energy

Value Units
Total Energy -5963.03804360535196 Eh
Nuclear Repulsion 10471.29077516457801 Eh
Electronic Energy -16435.86924749107857 Eh
One Electron Energy -29099.68391429684198 Eh
Two Electron Energy 12663.81466680576159 Eh
Potential Energy -11914.52209063626833 Eh
Kinetic Energy 5951.48404703091637 Eh
Virial Ratio 2.00194136394942

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 20.088441293 -17.120788410 2.967652883
y 11.577274540 -12.378946674 -0.801672134
z -14.786791278 15.112518983 0.325727705
μ [Debye] 7.857297636

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5963.03804361 Eh
Final Single Point Energy -5963.03804361 Eh
CPCM Dielectric -0.01659227 Eh
Nuclear Repulsion 10471.29077516 Eh

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