GENERAL INFO

Title: /Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_B5_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494331
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 H6 1.081749
C1 C2 1.425207
C1 Fe19 2.058436
C1 C5 1.426155
C2 C3 1.439840
C2 H7 1.081974
C2 Fe19 2.033995
C3 Fe19 2.034800
C3 C4 1.437395
C3 P20 1.822427
C4 Fe19 2.043567
C4 H8 1.081046
C4 C5 1.426554
C5 Fe19 2.058691
C5 H9 1.082082
C10 Fe19 2.058333
C10 C12 1.426408
C10 H13 1.082102
C10 C11 1.426515
C11 Fe19 2.055044
C11 H15 1.081919
C11 C14 1.426175
C12 H17 1.081380
C12 Fe19 2.048735
C12 C16 1.436034
C14 Fe19 2.032539
C14 C16 1.438888
C14 H18 1.081659
C16 Fe19 2.037604
C16 P21 1.825917
P20 C22 1.840578
P20 Ni66 2.167065
P20 C33 1.840695
P21 C55 1.840822
P21 C44 1.843983
P21 Ni66 2.163786
C22 C23 1.398681
C22 C24 1.396502
C23 H26 1.087296
C23 C25 1.390165
C24 C27 1.392355
C24 H28 1.089429
C25 H30 1.086404
C25 C29 1.393725
C27 C29 1.391140
C27 H31 1.086191
C29 H32 1.086325
C33 C34 1.400733
C33 C35 1.397453
C34 H37 1.087557
C34 C36 1.389680
C35 C38 1.392439
C35 H39 1.086517
C36 C40 1.393643
C36 H41 1.086444
C38 H42 1.086392
C38 C40 1.391370
C40 H43 1.086029
C44 C45 1.400529
C44 C46 1.396696
C45 C47 1.388920
C45 H48 1.086956
C46 C49 1.393626
C46 H50 1.086070
C47 H52 1.086467
C47 C51 1.393939
C49 H53 1.086522
C49 C51 1.390477
C51 H54 1.086318
C55 C57 1.395618
C55 C56 1.398104
C56 H59 1.087390
C56 C58 1.390201
C57 H61 1.088887
C57 C60 1.391236
C58 C62 1.393309
C58 H63 1.086386
C60 H64 1.086032
C60 C62 1.390845
C62 H65 1.086286
Ni66 C67 2.015610
Ni66 C70 2.000228
C67 N73 1.389257
C67 C70 1.443555
C67 H76 1.091261
C68 C74 1.413947
C68 O77 1.414162
C68 N73 1.287534
C69 C74 1.372949
C69 H71 1.087043
C69 C70 1.423735
C70 H72 1.089156
C74 H75 1.083600
O77 S78 1.643670
S78 C81 1.923721
S78 O80 1.454165
S78 O79 1.453597
C81 F84 1.329600
C81 F82 1.329438
C81 F83 1.337606

Solvation input

CPCM Dielectric -0.01829281455334Eh

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
N 1.8900
O 2.2940
S 2.4900
F 1.7300

Total SCF energy

Value Units
Total Energy -5976.70076597176103 Eh
Nuclear Repulsion 10216.44099652792465 Eh
Electronic Energy -16194.67017791292528 Eh
One Electron Energy -28608.78387263164404 Eh
Two Electron Energy 12414.11369471871876 Eh
Potential Energy -11941.88523337521110 Eh
Kinetic Energy 5965.18446740345007 Eh
Virial Ratio 2.00193058548839

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 15.807962356 -13.155864126 2.652098230
y -19.956461612 17.556933822 -2.399527791
z 29.457676978 -27.378674996 2.079001982
μ [Debye] 10.515061620

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.70076597 Eh
Final Single Point Energy -5976.70076597 Eh
CPCM Dielectric -0.01829281 Eh
Nuclear Repulsion 10216.44099653 Eh

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