GENERAL INFO

Title: /Ni_eta2_complexes/PhOTf Nidppf_e2_PhOTf_2_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494304
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 1.425839
C1 H6 1.081793
C1 C5 1.425404
C1 Fe19 2.054970
C2 H7 1.081302
C2 Fe19 2.031594
C2 C3 1.438944
C3 C4 1.437815
C3 Fe19 2.042733
C3 P20 1.833610
C4 C5 1.426897
C4 Fe19 2.045254
C4 H8 1.080898
C5 H9 1.082033
C5 Fe19 2.057326
C10 C11 1.426925
C10 C12 1.427241
C10 H13 1.082161
C10 Fe19 2.057664
C11 C14 1.425495
C11 H15 1.081816
C11 Fe19 2.056807
C12 H17 1.081169
C12 C16 1.436950
C12 Fe19 2.043384
C14 H18 1.082993
C14 C16 1.440009
C14 Fe19 2.031826
C16 P21 1.822088
C16 Fe19 2.031878
P20 C33 1.851082
P20 C22 1.839240
P20 Ni66 2.164416
P21 C55 1.842868
P21 C44 1.843406
P21 Ni66 2.154059
C22 C24 1.394960
C22 C23 1.400349
C23 H26 1.087298
C23 C25 1.389531
C24 H28 1.086899
C24 C27 1.392322
C25 C29 1.394280
C25 H30 1.086477
C27 H31 1.085809
C27 C29 1.389895
C29 H32 1.086416
C33 C35 1.400438
C33 C34 1.397341
C34 C36 1.392412
C34 H37 1.084140
C35 H39 1.085760
C35 C38 1.388859
C36 H41 1.086704
C36 C40 1.389811
C38 C40 1.393134
C38 H42 1.086459
C40 H43 1.086245
C44 C45 1.400895
C44 C46 1.397234
C45 C47 1.389030
C45 H48 1.088048
C46 C49 1.392725
C46 H50 1.086397
C47 H52 1.086403
C47 C51 1.393652
C49 H53 1.086487
C49 C51 1.390883
C51 H54 1.086101
C55 C57 1.396770
C55 C56 1.398444
C56 C58 1.390359
C56 H59 1.087379
C57 H61 1.089148
C57 C60 1.392487
C58 C62 1.393874
C58 H63 1.086439
C60 H64 1.086431
C60 C62 1.391277
C62 H65 1.086387
Ni66 C73 2.049528
Ni66 C72 2.007705
C67 C69 1.376377
C67 C68 1.418106
C67 H76 1.085841
C68 H71 1.083819
C68 C70 1.363815
C69 H75 1.087319
C69 C72 1.429226
C70 C73 1.418472
C70 O78 1.418101
C72 H74 1.088273
C72 C73 1.437287
C73 H77 1.087921
O78 S79 1.639865
S79 O81 1.455784
S79 C82 1.900319
S79 O80 1.458934
C82 F83 1.332938
C82 F85 1.335209
C82 F84 1.333353

Solvation input

CPCM Dielectric -0.01816375342198Eh

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 -5960.63397894210084 Eh
Nuclear Repulsion 10232.94341561077272 Eh
Electronic Energy -16195.10460894280186 Eh
One Electron Energy -28620.11367588251233 Eh
Two Electron Energy 12425.00906693971046 Eh
Potential Energy -11909.80964114513699 Eh
Kinetic Energy 5949.17566220303706 Eh
Virial Ratio 2.00192603436000

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 24.634437033 -22.003889611 2.630547422
y 5.690888001 -5.942715691 -0.251827690
z -31.619525437 31.027503381 -0.592022056
μ [Debye] 6.883387518

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5960.63397894 Eh
Final Single Point Energy -5960.63397894 Eh
CPCM Dielectric -0.01816375 Eh
Nuclear Repulsion 10232.94341561 Eh

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