GENERAL INFO

Title: /Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_A2_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494322
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 C2 1.424827
C1 H6 1.081799
C1 Fe19 2.059795
C1 C5 1.425195
C2 C3 1.438672
C2 H7 1.081413
C2 Fe19 2.035988
C3 P20 1.828887
C3 Fe19 2.033438
C3 C4 1.438223
C4 Fe19 2.038195
C4 H8 1.080352
C4 C5 1.426686
C5 Fe19 2.057102
C5 H9 1.082139
C10 Fe19 2.060392
C10 C11 1.426448
C10 C12 1.426207
C10 H13 1.082069
C11 Fe19 2.055880
C11 C14 1.426004
C11 H15 1.081874
C12 Fe19 2.046396
C12 H17 1.081109
C12 C16 1.437229
C14 Fe19 2.029393
C14 C16 1.439832
C14 H18 1.082639
C16 Fe19 2.031707
C16 P21 1.821510
P20 C33 1.844386
P20 C22 1.836024
P20 Ni66 2.190709
P21 C55 1.840903
P21 C44 1.845054
P21 Ni66 2.151061
C22 C24 1.397434
C22 C23 1.399666
C23 C25 1.390528
C23 H26 1.086718
C24 H28 1.089132
C24 C27 1.391478
C25 H30 1.086405
C25 C29 1.393336
C27 C29 1.390850
C27 H31 1.086164
C29 H32 1.086375
C33 C35 1.400051
C33 C34 1.396567
C34 H37 1.084265
C34 C36 1.391067
C35 C38 1.389376
C35 H39 1.087859
C36 C40 1.390466
C36 H41 1.086042
C38 H42 1.086398
C38 C40 1.391880
C40 H43 1.086062
C44 C45 1.400620
C44 C46 1.397580
C45 H48 1.087045
C45 C47 1.389336
C46 C49 1.392317
C46 H50 1.086035
C47 C51 1.392962
C47 H52 1.086386
C49 H53 1.086423
C49 C51 1.390991
C51 H54 1.086062
C55 C57 1.396044
C55 C56 1.398878
C56 C58 1.390085
C56 H59 1.087383
C57 H61 1.088282
C57 C60 1.392390
C58 C62 1.394031
C58 H63 1.086398
C60 H64 1.086329
C60 C62 1.390990
C62 H65 1.086408
Ni66 N75 1.946003
Ni66 C69 2.010326
C67 C72 1.369225
C67 H71 1.086468
C67 C69 1.430818
C68 C72 1.418526
C68 C76 1.364992
C68 H74 1.083328
C69 H70 1.092398
C69 N75 1.398884
C72 H73 1.085786
N75 C76 1.342778
C76 O77 1.411924
O77 S78 1.645963
S78 O79 1.455424
S78 O80 1.453998
S78 C81 1.905049
C81 F84 1.338822
C81 F83 1.334340
C81 F82 1.327337

Solvation input

CPCM Dielectric -0.01998268869703Eh

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 -5976.69052410595214 Eh
Nuclear Repulsion 10356.30301970127766 Eh
Electronic Energy -16334.52010008374964 Eh
One Electron Energy -28889.14320634272372 Eh
Two Electron Energy 12554.62310625897408 Eh
Potential Energy -11941.88193984987811 Eh
Kinetic Energy 5965.19141574392506 Eh
Virial Ratio 2.00192770148694

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 23.966965284 -20.980727374 2.986237910
y 2.389200322 -3.692318504 -1.303118182
z -24.584813401 23.193614648 -1.391198753
μ [Debye] 9.004987243

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.69052411 Eh
Final Single Point Energy -5976.69052411 Eh
CPCM Dielectric -0.01998269 Eh
Nuclear Repulsion 10356.3030197 Eh

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