GENERAL INFO

Title: /Ni_eta2_complexes/PhOTf Nidppf_e2_PhOTf_1_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494303
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 1.425482
C1 H6 1.081778
C1 Fe19 2.057482
C1 C5 1.425985
C2 H7 1.082405
C2 C3 1.439733
C2 Fe19 2.032626
C3 P20 1.824766
C3 Fe19 2.034623
C3 C4 1.436954
C4 Fe19 2.043773
C4 H8 1.080940
C4 C5 1.426545
C5 Fe19 2.058462
C5 H9 1.082145
C10 Fe19 2.058718
C10 C12 1.426705
C10 C11 1.426094
C10 H13 1.082105
C11 Fe19 2.057134
C11 C14 1.425616
C11 H15 1.081775
C12 Fe19 2.043834
C12 H17 1.081025
C12 C16 1.436936
C14 Fe19 2.031050
C14 C16 1.439961
C14 H18 1.082344
C16 Fe19 2.032264
C16 P21 1.824213
P20 C33 1.841714
P20 C22 1.837931
P20 Ni66 2.172152
P21 C55 1.838738
P21 Ni66 2.170460
P21 C44 1.845161
C22 C23 1.398657
C22 C24 1.396103
C23 H26 1.087174
C23 C25 1.390086
C24 H28 1.089331
C24 C27 1.391847
C25 H30 1.086381
C25 C29 1.393655
C27 C29 1.390852
C27 H31 1.086186
C29 H32 1.086342
C33 C35 1.398473
C33 C34 1.399556
C34 H37 1.085155
C34 C36 1.390331
C35 H39 1.086395
C35 C38 1.391333
C36 C40 1.392521
C36 H41 1.086100
C38 H42 1.086440
C38 C40 1.392039
C40 H43 1.086215
C44 C45 1.399503
C44 C46 1.397515
C45 C47 1.389661
C45 H48 1.086548
C46 C49 1.392272
C46 H50 1.086241
C47 H52 1.086523
C47 C51 1.392924
C49 H53 1.086415
C49 C51 1.390995
C51 H54 1.086119
C55 C56 1.398926
C55 C57 1.396662
C56 H59 1.087353
C56 C58 1.390134
C57 H61 1.089643
C57 C60 1.392160
C58 C62 1.394013
C58 H63 1.086396
C60 H64 1.086272
C60 C62 1.390989
C62 H65 1.086452
Ni66 C73 1.958853
Ni66 C72 2.036627
C67 C69 1.370876
C67 H77 1.085711
C67 C68 1.418190
C68 H71 1.086327
C68 C70 1.371413
C69 C72 1.426916
C69 H75 1.086213
C70 C73 1.426629
C70 H76 1.086759
C72 C73 1.439858
C72 H74 1.089898
C73 O78 1.453428
O78 S79 1.644186
S79 O80 1.456484
S79 O81 1.457730
S79 C82 1.899866
C82 F83 1.336514
C82 F85 1.335512
C82 F84 1.335994

Solvation input

CPCM Dielectric -0.01863703591486Eh

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 -5960.63957912988371 Eh
Nuclear Repulsion 10349.52536165589481 Eh
Electronic Energy -16311.69118799588432 Eh
One Electron Energy -28853.27672029099267 Eh
Two Electron Energy 12541.58553229510835 Eh
Potential Energy -11909.80960724153556 Eh
Kinetic Energy 5949.17002811165275 Eh
Virial Ratio 2.00192792456158

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 25.167562851 -22.225671535 2.941891316
y 13.817928939 -14.590400218 -0.772471278
z -14.731196623 13.601387180 -1.129809443
μ [Debye] 8.247304476

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5960.63957913 Eh
Final Single Point Energy -5960.63957913 Eh
CPCM Dielectric -0.01863704 Eh
Nuclear Repulsion 10349.52536166 Eh

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