GENERAL INFO
| Title: | /Ni_eta2_complexes/8-OTf Nidppf_e2_8OTf_B_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494341 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C43H41F3FeNiO3P2S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.425641 |
| C1 | H6 | 1.081919 |
| C1 | Fe19 | 2.053787 |
| C1 | C5 | 1.425968 |
| C2 | H7 | 1.081895 |
| C2 | Fe19 | 2.038096 |
| C2 | C3 | 1.437772 |
| C3 | C4 | 1.434827 |
| C3 | P20 | 1.835547 |
| C3 | Fe19 | 2.044329 |
| C4 | H8 | 1.080970 |
| C4 | C5 | 1.426353 |
| C4 | Fe19 | 2.056998 |
| C5 | H9 | 1.082032 |
| C5 | Fe19 | 2.058741 |
| C10 | C11 | 1.426272 |
| C10 | Fe19 | 2.057196 |
| C10 | C12 | 1.426741 |
| C10 | H13 | 1.082174 |
| C11 | C14 | 1.425695 |
| C11 | Fe19 | 2.060982 |
| C11 | H15 | 1.081828 |
| C12 | H17 | 1.080717 |
| C12 | C16 | 1.437383 |
| C12 | Fe19 | 2.039697 |
| C14 | C16 | 1.438646 |
| C14 | Fe19 | 2.039617 |
| C14 | H18 | 1.082981 |
| C16 | P21 | 1.825182 |
| C16 | Fe19 | 2.035018 |
| P20 | Ni66 | 2.163599 |
| P20 | C33 | 1.841710 |
| P20 | C22 | 1.841610 |
| P21 | Ni66 | 2.162973 |
| P21 | C44 | 1.842874 |
| P21 | C55 | 1.842325 |
| C22 | C23 | 1.396159 |
| C22 | C24 | 1.400749 |
| C23 | H26 | 1.085877 |
| C23 | C25 | 1.393098 |
| C24 | H28 | 1.087423 |
| C24 | C27 | 1.388751 |
| C25 | H30 | 1.086372 |
| C25 | C29 | 1.390453 |
| C27 | H31 | 1.086405 |
| C27 | C29 | 1.393315 |
| C29 | H32 | 1.086132 |
| C33 | C35 | 1.399169 |
| C33 | C34 | 1.397226 |
| C34 | H37 | 1.086938 |
| C34 | C36 | 1.392159 |
| C35 | H39 | 1.087245 |
| C35 | C38 | 1.390132 |
| C36 | H41 | 1.086134 |
| C36 | C40 | 1.391108 |
| C38 | H42 | 1.086440 |
| C38 | C40 | 1.393963 |
| C40 | H43 | 1.086463 |
| C44 | C46 | 1.396838 |
| C44 | C45 | 1.399922 |
| C45 | C47 | 1.389775 |
| C45 | H48 | 1.087199 |
| C46 | C49 | 1.392145 |
| C46 | H50 | 1.086986 |
| C47 | C51 | 1.392974 |
| C47 | H52 | 1.086412 |
| C49 | C51 | 1.391564 |
| C49 | H53 | 1.086468 |
| C51 | H54 | 1.086140 |
| C55 | C57 | 1.395507 |
| C55 | C56 | 1.399208 |
| C56 | H59 | 1.087039 |
| C56 | C58 | 1.390031 |
| C57 | H61 | 1.086817 |
| C57 | C60 | 1.392361 |
| C58 | H63 | 1.086471 |
| C58 | C62 | 1.393995 |
| C60 | C62 | 1.390726 |
| C60 | H64 | 1.086220 |
| C62 | H65 | 1.086398 |
| Ni66 | C69 | 1.961148 |
| Ni66 | C67 | 1.994534 |
| C67 | H70 | 1.092671 |
| C67 | C68 | 1.516318 |
| C67 | C69 | 1.418320 |
| C68 | H72 | 1.094199 |
| C68 | C71 | 1.535467 |
| C68 | H73 | 1.095711 |
| C69 | O75 | 1.492156 |
| C69 | C74 | 1.506961 |
| C71 | C78 | 1.527014 |
| C71 | H77 | 1.099975 |
| C71 | H76 | 1.098697 |
| C74 | H81 | 1.093587 |
| C74 | H80 | 1.101301 |
| C74 | C79 | 1.532919 |
| O75 | S82 | 1.624677 |
| C78 | H84 | 1.098105 |
| C78 | H83 | 1.095389 |
| C78 | C85 | 1.534070 |
| C79 | H87 | 1.095723 |
| C79 | C85 | 1.545260 |
| C79 | H86 | 1.096752 |
| S82 | C90 | 1.899346 |
| S82 | O88 | 1.460296 |
| S82 | O89 | 1.460085 |
| C85 | H91 | 1.099629 |
| C85 | H92 | 1.098322 |
| C90 | F95 | 1.336564 |
| C90 | F93 | 1.336010 |
| C90 | F94 | 1.336205 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6041.00532040222242 | Eh |
| Nuclear Repulsion | 11158.78773517413356 | Eh |
| Electronic Energy | -17199.79305557635598 | Eh |
| One Electron Energy | -30579.21147632016073 | Eh |
| Two Electron Energy | 13379.41842074380475 | Eh |
| Potential Energy | -12064.76799741935611 | Eh |
| Kinetic Energy | 6023.76267701713459 | Eh |
| Virial Ratio | 2.00286243736840 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.944985185 | 26.136208303 | 0.191223118 |
| y | 20.141735047 | -19.204226776 | 0.937508272 |
| z | -1.456357022 | -0.901228136 | -2.357585157 |
| μ [Debye] | 6.467213198 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6041.0053204 | Eh |
| Dispersion correction | -0.0683461 | Eh |
| Final Single Point Energy | -6041.02786015 | Eh |
| Nuclear Repulsion | 11158.78773517 | Eh |
| Zero point vibrational energy | 0.73731207 | Eh |
| Total enthalpy | -6040.23937375 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08489096 | Eh |
| Rotational entropy | 0.01861962 | Eh |
| Translational entropy | 0.02193729 | Eh |
| Final entropy | 0.12544787 | Eh |
| Final Gibbs free energy | -6040.36482162 | Eh |
Report data
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