GENERAL INFO

Title: /Ni_eta2_complexes/PhOTf Nidppf_e2_PhOTf_6_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494308
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 1.425236
C1 H6 1.081744
C1 C5 1.426553
C1 Fe19 2.058270
C2 H7 1.082700
C2 C3 1.440151
C2 Fe19 2.033936
C3 P20 1.820686
C3 C4 1.436816
C3 Fe19 2.034674
C4 C5 1.426862
C4 Fe19 2.044363
C4 H8 1.081161
C5 H9 1.082190
C5 Fe19 2.058189
C10 C11 1.425584
C10 C12 1.426493
C10 H13 1.082078
C10 Fe19 2.058333
C11 C14 1.425567
C11 H15 1.081803
C11 Fe19 2.055802
C12 H17 1.080930
C12 C16 1.437087
C12 Fe19 2.045962
C14 H18 1.081701
C14 C16 1.439543
C14 Fe19 2.031760
C16 P21 1.828456
C16 Fe19 2.040033
P20 C22 1.840022
P20 C33 1.840144
P20 Ni66 2.164683
P21 C55 1.837522
P21 Ni66 2.162702
P21 C44 1.841755
C22 C23 1.398622
C22 C24 1.397592
C23 H26 1.087324
C23 C25 1.390484
C24 C27 1.392027
C24 H28 1.090348
C25 H30 1.086376
C25 C29 1.393687
C27 C29 1.391334
C27 H31 1.086304
C29 H32 1.086388
C33 C35 1.397277
C33 C34 1.400751
C34 H37 1.087469
C34 C36 1.389416
C35 H39 1.086597
C35 C38 1.392208
C36 C40 1.393304
C36 H41 1.086419
C38 H42 1.086424
C38 C40 1.391303
C40 H43 1.086088
C44 C45 1.398408
C44 C46 1.398012
C45 C47 1.390347
C45 H48 1.086387
C46 C49 1.390342
C46 H50 1.086319
C47 H52 1.086287
C47 C51 1.391085
C49 H53 1.086370
C49 C51 1.391230
C51 H54 1.085812
C55 C56 1.399259
C55 C57 1.396258
C56 C58 1.389981
C56 H59 1.087329
C57 H61 1.089175
C57 C60 1.392493
C58 C62 1.394056
C58 H63 1.086409
C60 H64 1.086268
C60 C62 1.390877
C62 H65 1.086449
Ni66 C72 1.999517
Ni66 C71 1.998558
C67 C68 1.420676
C67 C69 1.368517
C67 H76 1.085933
C68 H75 1.085936
C68 C70 1.371752
C69 H77 1.085979
C69 C71 1.425495
C70 C72 1.430470
C70 H74 1.086951
C71 O78 1.445494
C71 C72 1.439622
C72 H73 1.088723
O78 S79 1.643478
S79 C82 1.898161
S79 O80 1.456007
S79 O81 1.457194
C82 F84 1.335330
C82 F85 1.337654
C82 F83 1.337105

Solvation input

CPCM Dielectric -0.01921510343328Eh

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 -5960.63798894539104 Eh
Nuclear Repulsion 10416.71870294141627 Eh
Electronic Energy -16378.88143293714711 Eh
One Electron Energy -28987.57446615600929 Eh
Two Electron Energy 12608.69303321886218 Eh
Potential Energy -11909.81270484801826 Eh
Kinetic Energy 5949.17471590262721 Eh
Virial Ratio 2.00192686777413

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 22.170865871 -19.160938787 3.009927084
y 18.603718648 -18.810751340 -0.207032692
z 1.335538754 -0.331869727 1.003669027
μ [Debye] 8.081908493

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5960.63798895 Eh
Final Single Point Energy -5960.63798895 Eh
CPCM Dielectric -0.0192151 Eh
Nuclear Repulsion 10416.71870294 Eh

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