GENERAL INFO

Title: /NiII_final/7-OTf NiOTfcheptboatdppf_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494385
Program: Orca 6.0.1 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C42H39F3FeNiO3P2S
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 H18 1.093114
C1 C2 1.333824
C1 C4 1.516336
C2 Ni19 1.912700
C2 C3 1.506464
C3 H8 1.099547
C3 H12 1.100779
C3 C5 1.537615
C4 H13 1.097290
C4 C6 1.533288
C4 H10 1.104578
C5 H14 1.098204
C5 C7 1.530760
C5 H9 1.095202
C6 H11 1.097683
C6 C7 1.532092
C6 H15 1.095010
C7 H16 1.099361
C7 H17 1.098203
Ni19 O87 1.965312
Ni19 P20 2.130693
Ni19 P48 2.306515
P20 C23 1.842932
P20 C21 1.823928
P20 C22 1.838907
C21 C24 1.440193
C21 Fe26 2.011458
C21 C25 1.438951
C22 C27 1.399384
C22 C28 1.396288
C23 C30 1.395967
C23 C29 1.398771
C24 C31 1.425369
C24 Fe26 2.030151
C24 H32 1.082731
C25 Fe26 2.034967
C25 H34 1.080394
C25 C33 1.425556
Fe26 C31 2.061006
Fe26 C33 2.062925
Fe26 C57 2.057773
Fe26 C55 2.062232
Fe26 C46 2.046817
Fe26 C47 2.030933
Fe26 C35 2.024896
C27 H37 1.086390
C27 C36 1.389874
C28 C38 1.392043
C28 H39 1.087240
C29 H41 1.085553
C29 C40 1.388832
C30 C42 1.393025
C30 H43 1.086223
C31 H44 1.081703
C31 C33 1.425977
C33 H45 1.082008
C35 C47 1.439812
C35 P48 1.822598
C35 C46 1.436787
C36 H50 1.086271
C36 C49 1.393706
C38 H51 1.086149
C38 C49 1.390775
C40 H53 1.086173
C40 C52 1.393633
C42 H54 1.086018
C42 C52 1.389591
C46 C55 1.424858
C46 H56 1.081404
C47 H58 1.081792
C47 C57 1.425557
P48 C60 1.833368
P48 C59 1.844719
C49 H61 1.086270
C52 H62 1.086147
C55 C57 1.426326
C55 H63 1.081861
C57 H64 1.081940
C59 C65 1.400105
C59 C66 1.399425
C60 C68 1.394865
C60 C67 1.396783
C65 H70 1.085311
C65 C69 1.390799
C66 H72 1.086139
C66 C71 1.391491
C67 H74 1.086666
C67 C73 1.389708
C68 H76 1.086559
C68 C75 1.390829
C69 C77 1.391762
C69 H78 1.086154
C71 H79 1.086384
C71 C77 1.391370
C73 H81 1.086222
C73 C80 1.393399
C75 H82 1.085531
C75 C80 1.390238
C77 H83 1.086396
C80 H84 1.086335
O85 S86 1.466970
S86 C89 1.893590
S86 O87 1.532312
S86 O88 1.471464
C89 F90 1.340591
C89 F91 1.340062
C89 F92 1.345093

Total SCF energy

Value Units
Total Energy -6001.72176642823069 Eh
Nuclear Repulsion 10891.70059831533763 Eh
Electronic Energy -16893.42236474357196 Eh
One Electron Energy -29993.38314415285640 Eh
Two Electron Energy 13099.96077940928626 Eh
Potential Energy -11986.08813370441749 Eh
Kinetic Energy 5984.36636727618679 Eh
Virial Ratio 2.00290012310191

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -9.340883745 10.380818674 1.039934930
y -4.406903496 0.130368616 -4.276534880
z 41.063689563 -39.804347384 1.259342179
μ [Debye] 11.635816544

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6001.72176643 Eh
Dispersion correction -0.06844758 Eh
Final Single Point Energy -6001.74237559 Eh
Nuclear Repulsion 10891.70059832 Eh
Zero point vibrational energy 0.70819164 Eh
Total enthalpy -6000.98380321 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.08341346 Eh
Rotational entropy 0.01855013 Eh
Translational entropy 0.02191431 Eh
Final entropy 0.1238779 Eh
Final Gibbs free energy -6001.10768111 Eh

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