GENERAL INFO

Title: /NiII_final/7-OTf NiOTfcheptchairdppf_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494387
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 Ni19 1.906105
C1 C2 1.329047
C1 C4 1.506203
C2 C3 1.511293
C2 H10 1.090814
C3 C5 1.529847
C3 H8 1.096514
C3 H11 1.104623
C4 C6 1.534549
C4 H17 1.104476
C4 H18 1.101531
C5 H16 1.098653
C5 H15 1.096137
C5 C7 1.528881
C6 C7 1.528105
C6 H12 1.095788
C6 H9 1.098995
C7 H13 1.102416
C7 H14 1.098197
Ni19 P20 2.135934
Ni19 O85 1.979614
Ni19 P48 2.300632
P20 C22 1.841111
P20 C23 1.842303
P20 C21 1.822979
C21 C24 1.439186
C21 C25 1.438635
C21 Fe26 2.012561
C22 C27 1.399399
C22 C28 1.396806
C23 C29 1.398441
C23 C30 1.395372
C24 H32 1.082105
C24 C31 1.425286
C24 Fe26 2.031091
C25 H34 1.080894
C25 C33 1.425771
C25 Fe26 2.034753
Fe26 C55 2.063199
Fe26 C47 2.028332
Fe26 C35 2.024054
Fe26 C57 2.056980
Fe26 C46 2.048212
Fe26 C33 2.062331
Fe26 C31 2.061313
C27 C36 1.390287
C27 H37 1.086620
C28 C38 1.391513
C28 H39 1.087491
C29 H41 1.086247
C29 C40 1.388052
C30 C42 1.393185
C30 H43 1.085838
C31 C33 1.425981
C31 H44 1.081731
C33 H45 1.082032
C35 C47 1.440219
C35 P48 1.823326
C35 C46 1.437280
C36 H50 1.086264
C36 C49 1.393163
C38 H51 1.086140
C38 C49 1.391006
C40 H53 1.086265
C40 C52 1.393790
C42 H54 1.086086
C42 C52 1.389276
C46 C55 1.424331
C46 H56 1.081277
C47 H58 1.081632
C47 C57 1.425939
P48 C60 1.831854
P48 C59 1.845427
C49 H61 1.086287
C52 H62 1.086117
C55 C57 1.426029
C55 H63 1.081887
C57 H64 1.081940
C59 C65 1.400734
C59 C66 1.399405
C60 C68 1.394776
C60 C67 1.396685
C65 C69 1.390609
C65 H70 1.085470
C66 H72 1.085815
C66 C71 1.391823
C67 C73 1.389954
C67 H74 1.086848
C68 H76 1.085906
C68 C75 1.390760
C69 C77 1.391981
C69 H78 1.086151
C71 C77 1.391089
C71 H79 1.086390
C73 C80 1.393448
C73 H81 1.086224
C75 C80 1.390448
C75 H82 1.085719
C77 H83 1.086351
C80 H84 1.086333
O85 S86 1.536676
S86 O87 1.470637
S86 O88 1.467639
S86 C89 1.896472
C89 F91 1.340771
C89 F92 1.344770
C89 F90 1.340384

Total SCF energy

Value Units
Total Energy -6001.72132534013326 Eh
Nuclear Repulsion 10888.45369594288240 Eh
Electronic Energy -16890.17502128301567 Eh
One Electron Energy -29987.10080034986458 Eh
Two Electron Energy 13096.92577906684892 Eh
Potential Energy -11986.09098968551189 Eh
Kinetic Energy 5984.36966434537953 Eh
Virial Ratio 2.00289949685063

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 18.356519962 -19.037073595 -0.680553633
y 5.178616525 -8.819498985 -3.640882459
z 38.119594124 -35.673250649 2.446343475
μ [Debye] 11.282770398

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6001.72132534 Eh
Dispersion correction -0.06792713 Eh
Final Single Point Energy -6001.74165129 Eh
Nuclear Repulsion 10888.45369594 Eh
Zero point vibrational energy 0.70781995 Eh
Total enthalpy -6000.9832927 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.08406853 Eh
Rotational entropy 0.01854905 Eh
Translational entropy 0.02191431 Eh
Final entropy 0.12453188 Eh
Final Gibbs free energy -6001.10782458 Eh

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