GENERAL INFO

Title: /Ni_eta2_complexes/8-OTf Nidppf_e2_8OTf_D_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494346
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C43H41F3FeNiO3P2S
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 Fe19 2.052377
C1 C5 1.426558
C1 C2 1.426210
C1 H6 1.081959
C2 H7 1.082506
C2 Fe19 2.035719
C2 C3 1.437565
C3 P20 1.834502
C3 C4 1.434220
C3 Fe19 2.042051
C4 Fe19 2.055259
C4 C5 1.426595
C4 H8 1.081501
C5 Fe19 2.057141
C5 H9 1.082115
C10 C12 1.426727
C10 C11 1.426487
C10 H13 1.082164
C10 Fe19 2.056539
C11 C14 1.426066
C11 Fe19 2.058802
C11 H15 1.081824
C12 C16 1.436148
C12 H17 1.081090
C12 Fe19 2.040989
C14 H18 1.082032
C14 C16 1.438540
C14 Fe19 2.036283
C16 P21 1.823184
C16 Fe19 2.032777
P20 C33 1.842236
P20 C22 1.843930
P20 Ni66 2.175720
P21 C44 1.845966
P21 C55 1.840023
P21 Ni66 2.168349
C22 C23 1.395998
C22 C24 1.400001
C23 H26 1.085839
C23 C25 1.393104
C24 H28 1.087034
C24 C27 1.389065
C25 C29 1.390565
C25 H30 1.086401
C27 C29 1.393049
C27 H31 1.086447
C29 H32 1.086162
C33 C35 1.400041
C33 C34 1.395520
C34 H37 1.085048
C34 C36 1.392673
C35 H39 1.087206
C35 C38 1.389753
C36 C40 1.390564
C36 H41 1.086142
C38 H42 1.086448
C38 C40 1.394086
C40 H43 1.086481
C44 C46 1.397200
C44 C45 1.399292
C45 C47 1.389284
C45 H48 1.085193
C46 H50 1.086387
C46 C49 1.392561
C47 H52 1.086461
C47 C51 1.393040
C49 H53 1.086460
C49 C51 1.391079
C51 H54 1.086200
C55 C56 1.399093
C55 C57 1.396307
C56 C58 1.390057
C56 H59 1.087221
C57 C60 1.392085
C57 H61 1.087884
C58 H63 1.086460
C58 C62 1.394137
C60 H64 1.086094
C60 C62 1.390856
C62 H65 1.086467
Ni66 C75 1.943810
Ni66 C76 1.995183
C67 S68 1.898932
C67 F69 1.336055
C67 F70 1.334626
C67 F71 1.336196
S68 O72 1.596454
S68 O73 1.460139
S68 O74 1.464516
O72 C75 1.505377
C75 C76 1.415002
C75 C77 1.499944
C76 H79 1.091073
C76 C78 1.518158
C77 H82 1.096136
C77 C80 1.537618
C77 H81 1.095323
C78 C83 1.537832
C78 H84 1.097707
C78 H85 1.096808
C80 C88 1.529899
C80 H87 1.099110
C80 H86 1.097564
C83 C91 1.534230
C83 H90 1.099200
C83 H89 1.099565
C88 H93 1.095460
C88 C91 1.541699
C88 H92 1.097291
C91 H94 1.097283
C91 H95 1.100483

Solvation input

CPCM Dielectric -0.01635937942082Eh

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
S 2.4900
F 1.7300
O 2.2940

Total SCF energy

Value Units
Total Energy -6041.65746939490145 Eh
Nuclear Repulsion 11174.47493771719746 Eh
Electronic Energy -17217.72383329943113 Eh
One Electron Energy -30610.15994643633894 Eh
Two Electron Energy 13392.43611313690599 Eh
Potential Energy -12071.45745025600263 Eh
Kinetic Energy 6029.79998086110118 Eh
Virial Ratio 2.00196648123842

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -14.470450542 16.909891976 2.439441434
y -25.355795942 23.888804144 -1.466991798
z 21.364015848 -21.052669433 0.311346415
μ [Debye] 7.278546770

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6041.65746939 Eh
Final Single Point Energy -6041.65746939 Eh
CPCM Dielectric -0.01635938 Eh
Nuclear Repulsion 11174.47493772 Eh

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