GENERAL INFO

Title: /NiII_final/8-OTf NiOTfcoctDdppf_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494395
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 H11 1.097735
C1 C2 1.545065
C1 H7 1.096531
C1 C15 1.528459
C2 C4 1.517175
C2 H12 1.095635
C2 H8 1.099207
C3 C18 1.541150
C3 H9 1.097965
C3 H13 1.097104
C3 C5 1.540455
C4 H21 1.093940
C4 C6 1.331190
C5 H10 1.100120
C5 C6 1.493878
C5 H14 1.101509
C6 Ni22 1.919978
C15 C18 1.529423
C15 H17 1.101611
C15 H16 1.098554
C18 H19 1.097926
C18 H20 1.096901
Ni22 O88 1.952220
Ni22 P23 2.139575
Ni22 P51 2.317628
P23 C25 1.838810
P23 C24 1.819413
P23 C26 1.839523
C24 C27 1.440881
C24 C28 1.439542
C24 Fe29 2.015911
C25 C30 1.399699
C25 C31 1.395956
C26 C33 1.398082
C26 C32 1.396793
C27 C34 1.423689
C27 Fe29 2.032934
C27 H35 1.082023
C28 C36 1.425317
C28 H37 1.079776
C28 Fe29 2.036282
Fe29 C50 2.033696
Fe29 C36 2.062228
Fe29 C60 2.057869
Fe29 C34 2.062241
Fe29 C49 2.048656
Fe29 C38 2.031618
Fe29 C58 2.062526
C30 H40 1.085743
C30 C39 1.389637
C31 H42 1.086438
C31 C41 1.392255
C32 H44 1.086215
C32 C43 1.392280
C33 H46 1.086232
C33 C45 1.389068
C34 C36 1.425425
C34 H47 1.081653
C36 H48 1.082090
C38 C50 1.440332
C38 C49 1.437516
C38 P51 1.826279
C39 C52 1.394631
C39 H53 1.086294
C41 C52 1.390424
C41 H54 1.086225
C43 C55 1.390134
C43 H56 1.086103
C45 C55 1.393218
C45 H57 1.086090
C49 H59 1.081379
C49 C58 1.424300
C50 H61 1.081505
C50 C60 1.425850
P51 C63 1.833615
P51 C62 1.841194
C52 H64 1.086266
C55 H65 1.086169
C58 H66 1.081848
C58 C60 1.425868
C60 H67 1.081949
C62 C69 1.397695
C62 C68 1.400692
C63 C70 1.397242
C63 C71 1.394425
C68 H73 1.086303
C68 C72 1.390147
C69 C74 1.392360
C69 H75 1.085774
C70 C76 1.389724
C70 H77 1.086679
C71 C78 1.390720
C71 H79 1.085810
C72 H81 1.086193
C72 C80 1.392850
C74 H82 1.086415
C74 C80 1.391027
C76 H84 1.086254
C76 C83 1.393432
C78 C83 1.390262
C78 H85 1.085495
C80 H86 1.086372
C83 H87 1.086343
O88 S89 1.535617
S89 O91 1.468581
S89 C92 1.895192
S89 O90 1.469392
C92 F95 1.345842
C92 F94 1.339995
C92 F93 1.341262

Total SCF energy

Value Units
Total Energy -6041.01263943947379 Eh
Nuclear Repulsion 11205.34393878705123 Eh
Electronic Energy -17246.35657822652865 Eh
One Electron Energy -30672.77424741305367 Eh
Two Electron Energy 13426.41766918652684 Eh
Potential Energy -12064.43548016411842 Eh
Kinetic Energy 6023.42284072464463 Eh
Virial Ratio 2.00292023309337

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -13.000765518 16.736161983 3.735396465
y -13.477008250 14.670174616 1.193166366
z 38.923887891 -36.657611535 2.266276356
μ [Debye] 11.512083822

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6041.01263944 Eh
Dispersion correction -0.07062274 Eh
Final Single Point Energy -6041.03405889 Eh
Nuclear Repulsion 11205.34393879 Eh
Zero point vibrational energy 0.73655015 Eh
Total enthalpy -6040.24580626 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.08556143 Eh
Rotational entropy 0.01859661 Eh
Translational entropy 0.02193729 Eh
Final entropy 0.12609533 Eh
Final Gibbs free energy -6040.37190158 Eh

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