GENERAL INFO
| Title: | /NiII_initial/2-PyOTf/from_SN Nidppf_SN_2PyOTf_A1_ircr_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494235 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C40H32F3FeNNiO3P2S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H6 | 1.081832 |
| C1 | C2 | 1.424591 |
| C1 | C5 | 1.426741 |
| C1 | Fe19 | 2.060855 |
| C2 | C3 | 1.438336 |
| C2 | H7 | 1.082098 |
| C2 | Fe19 | 2.039876 |
| C3 | P20 | 1.810234 |
| C3 | C4 | 1.437457 |
| C3 | Fe19 | 2.029515 |
| C4 | H8 | 1.081263 |
| C4 | Fe19 | 2.039607 |
| C4 | C5 | 1.425885 |
| C5 | H9 | 1.082136 |
| C5 | Fe19 | 2.058249 |
| C10 | H13 | 1.081888 |
| C10 | C11 | 1.426099 |
| C10 | C12 | 1.424934 |
| C10 | Fe19 | 2.059246 |
| C11 | H15 | 1.081910 |
| C11 | C14 | 1.426182 |
| C11 | Fe19 | 2.052648 |
| C12 | C16 | 1.435118 |
| C12 | Fe19 | 2.056325 |
| C12 | H17 | 1.081516 |
| C14 | C16 | 1.439095 |
| C14 | H18 | 1.081842 |
| C14 | Fe19 | 2.036456 |
| C16 | P21 | 1.827191 |
| C16 | Fe19 | 2.046664 |
| P20 | C33 | 1.830748 |
| P20 | Ni66 | 2.141235 |
| P20 | C22 | 1.835110 |
| P21 | C55 | 1.842775 |
| P21 | C44 | 1.831275 |
| P21 | Ni66 | 2.217466 |
| C22 | C24 | 1.395325 |
| C22 | C23 | 1.399133 |
| C23 | H26 | 1.087418 |
| C23 | C25 | 1.390082 |
| C24 | H28 | 1.084581 |
| C24 | C27 | 1.391515 |
| C25 | H30 | 1.086216 |
| C25 | C29 | 1.393063 |
| C27 | C29 | 1.391060 |
| C27 | H31 | 1.086093 |
| C29 | H32 | 1.086380 |
| C33 | C34 | 1.399752 |
| C33 | C35 | 1.394943 |
| C34 | C36 | 1.388745 |
| C34 | H37 | 1.087995 |
| C35 | C38 | 1.393899 |
| C35 | H39 | 1.086914 |
| C36 | H41 | 1.086006 |
| C36 | C40 | 1.394498 |
| C38 | H42 | 1.086354 |
| C38 | C40 | 1.390945 |
| C40 | H43 | 1.086447 |
| C44 | C46 | 1.398489 |
| C44 | C45 | 1.399293 |
| C45 | H48 | 1.086613 |
| C45 | C47 | 1.390197 |
| C46 | H50 | 1.086112 |
| C46 | C49 | 1.391672 |
| C47 | C51 | 1.392034 |
| C47 | H52 | 1.085808 |
| C49 | C51 | 1.392506 |
| C49 | H53 | 1.086422 |
| C51 | H54 | 1.086498 |
| C55 | C57 | 1.397960 |
| C55 | C56 | 1.396401 |
| C56 | C58 | 1.391594 |
| C56 | H59 | 1.086171 |
| C57 | H61 | 1.087003 |
| C57 | C60 | 1.390663 |
| C58 | C62 | 1.391695 |
| C58 | H63 | 1.086187 |
| C60 | C62 | 1.392305 |
| C60 | H64 | 1.086261 |
| C62 | H65 | 1.086282 |
| Ni66 | C72 | 1.844360 |
| Ni66 | N84 | 1.910166 |
| C67 | C68 | 1.395591 |
| C67 | H75 | 1.084460 |
| C67 | C69 | 1.391198 |
| C68 | C70 | 1.395793 |
| C68 | H71 | 1.086843 |
| C69 | H73 | 1.085815 |
| C69 | N84 | 1.332933 |
| C70 | H74 | 1.084122 |
| C70 | C72 | 1.385508 |
| C72 | N84 | 1.307108 |
| O76 | S77 | 1.507593 |
| S77 | O78 | 1.478932 |
| S77 | O79 | 1.475859 |
| S77 | C80 | 1.892063 |
| C80 | F83 | 1.342343 |
| C80 | F82 | 1.345250 |
| C80 | F81 | 1.347838 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5976.05980795610958 | Eh |
| Nuclear Repulsion | 10367.64995722927415 | Eh |
| Electronic Energy | -16343.70976518538373 | Eh |
| One Electron Energy | -28912.21363006084721 | Eh |
| Two Electron Energy | 12568.50386487546348 | Eh |
| Potential Energy | -11935.65651364360747 | Eh |
| Kinetic Energy | 5959.59670568749698 | Eh |
| Virial Ratio | 2.00276245240771 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.008854641 | -18.857561332 | 4.151293308 |
| y | 5.757028565 | -5.276968855 | 0.480059710 |
| z | -4.534366167 | 4.189323092 | -0.345043075 |
| μ [Debye] | 10.658213406 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5976.05980796 | Eh |
| Dispersion correction | -0.06318327 | Eh |
| Final Single Point Energy | -5976.10355099 | Eh |
| Nuclear Repulsion | 10367.64995723 | Eh |
| Zero point vibrational energy | 0.62190075 | Eh |
| Total enthalpy | -5975.43311987 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08109469 | Eh |
| Rotational entropy | 0.0184717 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.12145222 | Eh |
| Final Gibbs free energy | -5975.55457209 | Eh |
Report data
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