GENERAL INFO

Title: /Ni_eta2_complexes/PhOTf Nidppf_e2_PhOTf_4_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494306
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C41H33F3FeNiO3P2S
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 C2 1.425084
C1 C5 1.426501
C1 H6 1.081809
C1 Fe19 2.058406
C2 C3 1.439418
C2 H7 1.082159
C2 Fe19 2.034758
C3 P20 1.821377
C3 Fe19 2.033491
C3 C4 1.436822
C4 H8 1.081140
C4 Fe19 2.042436
C4 C5 1.426773
C5 Fe19 2.056945
C5 H9 1.082230
C10 H13 1.082064
C10 C11 1.426103
C10 C12 1.426051
C10 Fe19 2.059616
C11 C14 1.426708
C11 Fe19 2.052559
C11 H15 1.081950
C12 C16 1.435622
C12 Fe19 2.054674
C12 H17 1.081495
C14 H18 1.081972
C14 C16 1.439409
C14 Fe19 2.029902
C16 P21 1.829019
C16 Fe19 2.044462
P20 C22 1.841362
P20 Ni66 2.159013
P20 C33 1.840401
P21 C55 1.842241
P21 Ni66 2.159826
P21 C44 1.847817
C22 C23 1.398708
C22 C24 1.396980
C23 H26 1.087303
C23 C25 1.390480
C24 C27 1.392345
C24 H28 1.089687
C25 H30 1.086420
C25 C29 1.393612
C27 C29 1.391385
C27 H31 1.086295
C29 H32 1.086378
C33 C34 1.400570
C33 C35 1.397399
C34 H37 1.087777
C34 C36 1.389496
C35 C38 1.392351
C35 H39 1.086448
C36 C40 1.393864
C36 H41 1.086441
C38 H42 1.086435
C38 C40 1.391168
C40 H43 1.086063
C44 C45 1.401155
C44 C46 1.397075
C45 H48 1.086380
C45 C47 1.388280
C46 H50 1.085315
C46 C49 1.393687
C47 C51 1.393856
C47 H52 1.086384
C49 C51 1.389938
C49 H53 1.086508
C51 H54 1.086149
C55 C57 1.396751
C55 C56 1.398288
C56 C58 1.390557
C56 H59 1.087038
C57 H61 1.087252
C57 C60 1.391798
C58 C62 1.393710
C58 H63 1.086429
C60 H64 1.085834
C60 C62 1.390915
C62 H65 1.086397
Ni66 C71 2.039521
Ni66 C72 2.021691
C67 C68 1.412582
C67 O78 1.419435
C67 C69 1.363162
C68 H77 1.084984
C68 C70 1.371593
C69 C71 1.427055
C69 H74 1.084828
C70 H76 1.086535
C70 C72 1.428574
C71 C72 1.441095
C71 H73 1.089837
C72 H75 1.089226
O78 S79 1.643511
S79 C80 1.899223
S79 O84 1.454257
S79 O85 1.455250
C80 F83 1.333466
C80 F81 1.335683
C80 F82 1.335603

Solvation input

CPCM Dielectric -0.01794061233745Eh

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 -5960.63600853734806 Eh
Nuclear Repulsion 10064.78492122001444 Eh
Electronic Energy -16026.95105010434054 Eh
One Electron Energy -28283.09649820101913 Eh
Two Electron Energy 12256.14544809667859 Eh
Potential Energy -11909.79961640949659 Eh
Kinetic Energy 5949.16360787214853 Eh
Virial Ratio 2.00192840564176

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 9.498008251 -7.360832546 2.137175705
y -32.866190073 30.211600269 -2.654589805
z 26.316860011 -25.530617472 0.786242540
μ [Debye] 8.889952352

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5960.63600854 Eh
Final Single Point Energy -5960.63600854 Eh
CPCM Dielectric -0.01794061 Eh
Nuclear Repulsion 10064.78492122 Eh

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