GENERAL INFO

Title: /NiII_final/8-OTf NiOTfcoctCdppf_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494393
Program: Orca 6.0.1 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C43H41F3FeNiO3P2S
Calculation type: Geometry optimization Minimum
Method: DFT ( r2scan-3c )

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 1.331456
C1 C3 1.516765
C1 H9 1.094983
C2 C5 1.500406
C2 Ni22 1.922010
C3 H4 1.100799
C3 H16 1.095660
C3 C14 1.539912
C5 H12 1.100420
C5 C10 1.538196
C5 H6 1.102489
C7 H8 1.096386
C7 H20 1.096730
C7 C18 1.528275
C7 C10 1.538056
C10 H11 1.097583
C10 H13 1.097058
C14 H15 1.097762
C14 H17 1.096722
C14 C18 1.529613
C18 H21 1.099926
C18 H19 1.098967
Ni22 P23 2.132165
Ni22 O88 1.964700
Ni22 P51 2.308714
P23 C24 1.821019
P23 C26 1.840325
P23 C25 1.839345
C24 C27 1.440466
C24 C28 1.438985
C24 Fe29 2.014777
C25 C30 1.399657
C25 C31 1.396627
C26 C33 1.397982
C26 C32 1.396575
C27 C34 1.424384
C27 Fe29 2.033095
C27 H35 1.082344
C28 C36 1.425513
C28 H37 1.080237
C28 Fe29 2.036235
Fe29 C38 2.028231
Fe29 C49 2.048332
Fe29 C60 2.057402
Fe29 C58 2.062764
Fe29 C36 2.063449
Fe29 C34 2.063140
Fe29 C50 2.031304
C30 C39 1.389849
C30 H40 1.086178
C31 C41 1.392141
C31 H42 1.087243
C32 C43 1.391907
C32 H44 1.086221
C33 H46 1.086229
C33 C45 1.389297
C34 C36 1.425795
C34 H47 1.081656
C36 H48 1.082016
C38 P51 1.824242
C38 C50 1.440480
C38 C49 1.437360
C39 H53 1.086269
C39 C52 1.393996
C41 H54 1.086093
C41 C52 1.390627
C43 H56 1.086225
C43 C55 1.390603
C45 H57 1.086106
C45 C55 1.392496
C49 H59 1.081342
C49 C58 1.424285
C50 H61 1.081466
C50 C60 1.425822
P51 C62 1.843171
P51 C63 1.833988
C52 H64 1.086288
C55 H65 1.086117
C58 H66 1.081871
C58 C60 1.426145
C60 H67 1.081946
C62 C68 1.400578
C62 C69 1.398518
C63 C71 1.394458
C63 C70 1.397019
C68 C72 1.390387
C68 H73 1.085744
C69 H75 1.085966
C69 C74 1.392100
C70 C76 1.389754
C70 H77 1.086833
C71 H79 1.086160
C71 C78 1.390667
C72 C80 1.392399
C72 H81 1.086189
C74 C80 1.391137
C74 H82 1.086425
C76 C83 1.393453
C76 H84 1.086233
C78 C83 1.390228
C78 H85 1.085525
C80 H86 1.086368
C83 H87 1.086318
O88 S89 1.536321
S89 O90 1.469786
S89 O91 1.468789
S89 C92 1.894396
C92 F94 1.340062
C92 F95 1.345894
C92 F93 1.341426

Total SCF energy

Value Units
Total Energy -6041.01167229795828 Eh
Nuclear Repulsion 11203.61197237389933 Eh
Electronic Energy -17244.62364467185762 Eh
One Electron Energy -30669.31618638733198 Eh
Two Electron Energy 13424.69254171547436 Eh
Potential Energy -12064.42601117390950 Eh
Kinetic Energy 6023.41433887595122 Eh
Virial Ratio 2.00292148811820

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -37.354255207 39.174609865 1.820354658
y 9.903921194 -9.868446591 0.035474603
z -25.732377158 21.613269941 -4.119107217
μ [Debye] 11.447123185

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6041.0116723 Eh
Dispersion correction -0.07062846 Eh
Final Single Point Energy -6041.03325644 Eh
Nuclear Repulsion 11203.61197237 Eh
Zero point vibrational energy 0.73663123 Eh
Total enthalpy -6040.24497213 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.08553701 Eh
Rotational entropy 0.0185992 Eh
Translational entropy 0.02193729 Eh
Final entropy 0.12607351 Eh
Final Gibbs free energy -6040.37104564 Eh

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