GENERAL INFO

Title: /NiCODdppf NiCODdppf_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494398
Program: Orca 6.0.1 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C42H40FeNiP2
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
Ni1 P4 2.183054
Ni1 C67 2.117913
Ni1 C69 2.120706
Ni1 C77 2.115384
Ni1 C79 2.123154
Ni1 P3 2.182155
Fe2 C41 2.059150
Fe2 C39 2.057680
Fe2 C33 2.059365
Fe2 C6 2.032988
Fe2 C35 2.041353
Fe2 C31 2.058966
Fe2 C43 2.041802
Fe2 C5 2.033761
Fe2 C37 2.033523
Fe2 C29 2.034369
P3 C5 1.834726
P3 C56 1.848810
P3 C45 1.859583
P4 C7 1.847540
P4 C18 1.858536
P4 C6 1.834242
C5 C43 1.439512
C5 C37 1.438519
C6 C35 1.439618
C6 C29 1.438491
C7 C16 1.398124
C7 C8 1.400150
C8 C10 1.390596
C8 H9 1.086886
C10 H11 1.086609
C10 C12 1.392063
C12 H13 1.086099
C12 C14 1.392315
C14 C16 1.391223
C14 H15 1.086519
C16 H17 1.086809
C18 C19 1.399530
C18 C27 1.395167
C19 H20 1.087099
C19 C21 1.390470
C21 H22 1.086552
C21 C23 1.393269
C23 C25 1.390700
C23 H24 1.086417
C25 H26 1.086413
C25 C27 1.392484
C27 H28 1.087686
C29 H30 1.080232
C29 C31 1.425270
C31 C33 1.425456
C31 H32 1.081930
C33 C35 1.425813
C33 H34 1.082217
C35 H36 1.080444
C37 C39 1.425656
C37 H38 1.080309
C39 C41 1.425544
C39 H40 1.081931
C41 C43 1.425775
C41 H42 1.082177
C43 H44 1.080481
C45 C54 1.395186
C45 C46 1.399572
C46 H47 1.086957
C46 C48 1.390438
C48 C50 1.393266
C48 H49 1.086556
C50 C52 1.390660
C50 H51 1.086434
C52 C54 1.392631
C52 H53 1.086412
C54 H55 1.087496
C56 C65 1.397897
C56 C57 1.400256
C57 C59 1.390304
C57 H58 1.087214
C59 H60 1.086614
C59 C61 1.392309
C61 C63 1.392047
C61 H62 1.086112
C63 C65 1.391508
C63 H64 1.086556
C65 H66 1.086755
C67 H68 1.091152
C67 C69 1.389199
C67 C84 1.509786
C69 H70 1.087373
C69 C71 1.519695
C71 H73 1.096701
C71 H72 1.095774
C71 C74 1.546167
C74 H76 1.103014
C74 H75 1.093533
C74 C77 1.510072
C77 C79 1.389277
C77 H78 1.091157
C79 C81 1.518912
C79 H80 1.087713
C81 H82 1.095766
C81 H83 1.096713
C81 C84 1.546272
C84 H85 1.093640
C84 H86 1.103033

Total SCF energy

Value Units
Total Energy -5078.96382042171535 Eh
Nuclear Repulsion 8362.01576372932141 Eh
Electronic Energy -13440.97958415103676 Eh
One Electron Energy -23662.99353335406704 Eh
Two Electron Energy 10222.01394920303028 Eh
Potential Energy -10143.43112828708945 Eh
Kinetic Energy 5064.46730786537410 Eh
Virial Ratio 2.00286239631438

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -18.020166010 18.580503436 0.560337426
y -17.251539148 17.773499242 0.521960094
z 12.648936347 -13.039787573 -0.390851226
μ [Debye] 2.185332986

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5078.96382042 Eh
Dispersion correction -0.06235438 Eh
Final Single Point Energy -5078.99819653 Eh
Nuclear Repulsion 8362.01576373 Eh
Zero point vibrational energy 0.69702361 Eh
Total enthalpy -5078.25969981 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0657813 Eh
Rotational entropy 0.01809678 Eh
Translational entropy 0.02166959 Eh
Final entropy 0.10554767 Eh
Final Gibbs free energy -5078.36524748 Eh

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