GENERAL INFO

Title: /NiII_final/8-OTf NiOTfcoctAdppf_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494390
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 C16 1.537484
C1 C2 1.541148
C1 H7 1.094353
C1 H11 1.099353
C2 C4 1.510361
C2 H8 1.101489
C2 H12 1.098372
C3 H13 1.099992
C3 C5 1.535255
C3 H9 1.098316
C3 C19 1.529713
C4 C6 1.336134
C4 Ni22 1.922479
C5 H14 1.098005
C5 H10 1.099202
C5 C6 1.507886
C6 H15 1.092704
C16 H18 1.101083
C16 H17 1.097312
C16 C19 1.541623
C19 H21 1.092632
C19 H20 1.097320
Ni22 O90 1.955725
Ni22 P51 2.346543
Ni22 P23 2.146513
P23 C25 1.839445
P23 C24 1.819118
P23 C26 1.837481
C24 Fe29 2.012630
C24 C28 1.439927
C24 C27 1.440640
C25 C30 1.399747
C25 C31 1.395856
C26 C33 1.397792
C26 C32 1.396602
C27 Fe29 2.031922
C27 H35 1.081817
C27 C34 1.423651
C28 Fe29 2.037621
C28 C36 1.424962
C28 H37 1.079525
Fe29 C60 2.059603
Fe29 C49 2.044827
Fe29 C38 2.026614
Fe29 C58 2.062785
Fe29 C50 2.034267
Fe29 C36 2.064714
Fe29 C34 2.062866
C30 H40 1.085336
C30 C39 1.389562
C31 H42 1.086289
C31 C41 1.392178
C32 H44 1.085957
C32 C43 1.391331
C33 H46 1.086100
C33 C45 1.389155
C34 C36 1.425314
C34 H47 1.081601
C36 H48 1.082028
C38 C49 1.438770
C38 C50 1.440141
C38 P51 1.827624
C39 H53 1.086264
C39 C52 1.394799
C41 C52 1.390102
C41 H54 1.086293
C43 C55 1.390789
C43 H56 1.086046
C45 C55 1.393234
C45 H57 1.086045
C49 C58 1.424130
C49 H59 1.081165
C50 C60 1.425565
C50 H61 1.081090
P51 C62 1.842496
P51 C63 1.834004
C52 H64 1.086242
C55 H65 1.086206
C58 C60 1.425737
C58 H66 1.081815
C60 H67 1.081974
C62 C68 1.400033
C62 C69 1.398058
C63 C70 1.397289
C63 C71 1.394003
C68 H73 1.085733
C68 C72 1.390147
C69 C74 1.392119
C69 H75 1.085910
C70 H77 1.086753
C70 C76 1.389295
C71 H79 1.086142
C71 C78 1.391078
C72 H81 1.086196
C72 C80 1.392592
C74 H82 1.086391
C74 C80 1.391213
C76 C83 1.393631
C76 H84 1.086230
C78 H85 1.085472
C78 C83 1.389967
C80 H86 1.086369
C83 H87 1.086298
O88 S89 1.467938
S89 O91 1.469247
S89 C92 1.896539
S89 O90 1.533115
C92 F93 1.340220
C92 F95 1.346024
C92 F94 1.339820

Solvation input

CPCM Dielectric -0.02212192805968Eh

Parameters:
Epsilon 2.2706
Refrac 1.5011
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -6041.67617304628675 Eh
Nuclear Repulsion 11259.95364053869889 Eh
Electronic Energy -17303.21224242985772 Eh
One Electron Energy -30780.11290488500526 Eh
Two Electron Energy 13476.90066245514754 Eh
Potential Energy -12071.53983079278078 Eh
Kinetic Energy 6029.86365774649403 Eh
Virial Ratio 2.00195900205548

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -9.932388231 11.954659351 2.022271119
y 4.045979829 -9.270464489 -5.224484660
z -40.396545124 38.823935573 -1.572609551
μ [Debye] 14.790102331

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6041.67617305 Eh
Final Single Point Energy -6041.67617305 Eh
CPCM Dielectric -0.02212193 Eh
Nuclear Repulsion 11259.95364054 Eh

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