GENERAL INFO

Title: /NiII_final/5-OTf NiOTfcpentdppf_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494381
Program: Orca 6.0.1 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C40H35F3FeNiO3P2S
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 1.425870
C1 H6 1.081953
C1 Fe19 2.057199
C1 C5 1.425850
C2 Fe19 2.032948
C2 C3 1.440352
C2 H7 1.081446
C3 P20 1.824852
C3 C4 1.437391
C3 Fe19 2.032188
C4 C5 1.423827
C4 H8 1.081358
C4 Fe19 2.051147
C5 H9 1.081834
C5 Fe19 2.063699
C10 H13 1.082069
C10 C11 1.425549
C10 C12 1.425509
C10 Fe19 2.062835
C11 C14 1.423751
C11 H15 1.081642
C11 Fe19 2.064632
C12 C16 1.439405
C12 H17 1.079880
C12 Fe19 2.035649
C14 C16 1.440200
C14 H18 1.082353
C14 Fe19 2.036256
C16 P21 1.818911
C16 Fe19 2.015916
P20 C33 1.840500
P20 C22 1.833296
P20 Ni66 2.306006
P21 C44 1.838398
P21 C55 1.839009
P21 Ni66 2.132521
C22 C23 1.397015
C22 C24 1.394365
C23 H26 1.086645
C23 C25 1.389728
C24 H28 1.085824
C24 C27 1.390494
C25 H30 1.086212
C25 C29 1.393221
C27 C29 1.390389
C27 H31 1.085487
C29 H32 1.086283
C33 C34 1.397554
C33 C35 1.400550
C34 C36 1.392321
C34 H37 1.085887
C35 C38 1.390144
C35 H39 1.086423
C36 H41 1.086403
C36 C40 1.391013
C38 H42 1.086153
C38 C40 1.392896
C40 H43 1.086363
C44 C45 1.396302
C44 C46 1.397373
C45 C47 1.392168
C45 H48 1.086180
C46 C49 1.388819
C46 H50 1.086300
C47 H52 1.086104
C47 C51 1.390338
C49 H53 1.086014
C49 C51 1.393032
C51 H54 1.086163
C55 C56 1.399740
C55 C57 1.395973
C56 C58 1.389492
C56 H59 1.085946
C57 C60 1.392288
C57 H61 1.086453
C58 C62 1.394445
C58 H63 1.086269
C60 C62 1.390411
C60 H64 1.086133
C62 H65 1.086268
Ni66 C67 1.885885
Ni66 O70 1.946101
C67 C69 1.511437
C67 C68 1.334712
C68 C71 1.511834
C68 H72 1.086927
C69 H74 1.098067
C69 H75 1.097656
C69 C73 1.547607
O70 S76 1.540531
C71 H77 1.097719
C71 H78 1.099782
C71 C73 1.545571
C73 H79 1.096785
C73 H80 1.094379
S76 C83 1.894225
S76 O81 1.469441
S76 O82 1.466888
C83 F85 1.339914
C83 F86 1.341647
C83 F84 1.345802

Total SCF energy

Value Units
Total Energy -5923.12012816577771 Eh
Nuclear Repulsion 10291.50336736740610 Eh
Electronic Energy -16214.62349553318381 Eh
One Electron Energy -28688.74597661430744 Eh
Two Electron Energy 12474.12248108112362 Eh
Potential Energy -11829.33408619030342 Eh
Kinetic Energy 5906.21395802452571 Eh
Virial Ratio 2.00286243780896

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 23.406759765 -23.800256551 -0.393496786
y 25.066913174 -20.394527588 4.672385586
z -6.391222357 6.636636914 0.245414558
μ [Debye] 11.934615938

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5923.12012817 Eh
Dispersion correction -0.06459046 Eh
Final Single Point Energy -5923.14021486 Eh
Nuclear Repulsion 10291.50336737 Eh
Zero point vibrational energy 0.65046077 Eh
Total enthalpy -5922.44152544 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.07961834 Eh
Rotational entropy 0.01844718 Eh
Translational entropy 0.02186719 Eh
Final entropy 0.1199327 Eh
Final Gibbs free energy -5922.56145814 Eh

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