GENERAL INFO
| Title: | /Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_A6_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494274 |
| 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 | C2 | 1.425699 |
| C1 | C5 | 1.426038 |
| C1 | Fe19 | 2.056256 |
| C1 | H6 | 1.081829 |
| C2 | H7 | 1.082356 |
| C2 | C3 | 1.439763 |
| C2 | Fe19 | 2.032074 |
| C3 | C4 | 1.436894 |
| C3 | P20 | 1.823097 |
| C3 | Fe19 | 2.037588 |
| C4 | C5 | 1.426374 |
| C4 | H8 | 1.081157 |
| C4 | Fe19 | 2.047391 |
| C5 | Fe19 | 2.059189 |
| C5 | H9 | 1.082059 |
| C10 | Fe19 | 2.057814 |
| C10 | H13 | 1.082156 |
| C10 | C12 | 1.426824 |
| C10 | C11 | 1.426293 |
| C11 | Fe19 | 2.058932 |
| C11 | C14 | 1.424978 |
| C11 | H15 | 1.081756 |
| C12 | Fe19 | 2.042862 |
| C12 | C16 | 1.436804 |
| C12 | H17 | 1.080934 |
| C14 | H18 | 1.082609 |
| C14 | Fe19 | 2.035198 |
| C14 | C16 | 1.439654 |
| C16 | Fe19 | 2.033662 |
| C16 | P21 | 1.821838 |
| P20 | C33 | 1.843562 |
| P20 | C22 | 1.839696 |
| P20 | Ni66 | 2.166726 |
| P21 | C44 | 1.841485 |
| P21 | Ni66 | 2.167410 |
| P21 | C55 | 1.837946 |
| C22 | C24 | 1.396225 |
| C22 | C23 | 1.399477 |
| C23 | C25 | 1.389721 |
| C23 | H26 | 1.087372 |
| C24 | H28 | 1.088254 |
| C24 | C27 | 1.392601 |
| C25 | H30 | 1.086434 |
| C25 | C29 | 1.394351 |
| C27 | H31 | 1.085810 |
| C27 | C29 | 1.390642 |
| C29 | H32 | 1.086395 |
| C33 | C35 | 1.397522 |
| C33 | C34 | 1.400712 |
| C34 | C36 | 1.389566 |
| C34 | H37 | 1.087265 |
| C35 | C38 | 1.392249 |
| C35 | H39 | 1.085996 |
| C36 | H41 | 1.086425 |
| C36 | C40 | 1.393049 |
| C38 | H42 | 1.086421 |
| C38 | C40 | 1.390909 |
| C40 | H43 | 1.086071 |
| C44 | C45 | 1.399561 |
| C44 | C46 | 1.397125 |
| C45 | C47 | 1.390124 |
| C45 | H48 | 1.087149 |
| C46 | C49 | 1.391798 |
| C46 | H50 | 1.086432 |
| C47 | H52 | 1.086402 |
| C47 | C51 | 1.392767 |
| C49 | H53 | 1.086336 |
| C49 | C51 | 1.391115 |
| C51 | H54 | 1.086186 |
| C55 | C56 | 1.398587 |
| C55 | C57 | 1.396665 |
| C56 | C58 | 1.390150 |
| C56 | H59 | 1.087178 |
| C57 | C60 | 1.392125 |
| C57 | H61 | 1.089769 |
| C58 | C62 | 1.393631 |
| C58 | H63 | 1.086372 |
| C60 | C62 | 1.391032 |
| C60 | H64 | 1.086159 |
| C62 | H65 | 1.086361 |
| Ni66 | C69 | 1.977354 |
| Ni66 | C68 | 2.003475 |
| C67 | N84 | 1.309622 |
| C67 | H73 | 1.090218 |
| C67 | C68 | 1.423483 |
| C68 | C69 | 1.439352 |
| C68 | O74 | 1.439241 |
| C69 | C82 | 1.432894 |
| C69 | H70 | 1.088808 |
| C71 | N84 | 1.371203 |
| C71 | C82 | 1.371374 |
| C71 | H72 | 1.087971 |
| O74 | S75 | 1.648092 |
| S75 | O76 | 1.457767 |
| S75 | C78 | 1.901440 |
| S75 | O77 | 1.456245 |
| C78 | F80 | 1.333231 |
| C78 | F81 | 1.335956 |
| C78 | F79 | 1.332819 |
| C82 | H83 | 1.087034 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5976.04413471305452 | Eh |
| Nuclear Repulsion | 10389.82690345671654 | Eh |
| Electronic Energy | -16365.87103816977105 | Eh |
| One Electron Energy | -28955.35199094714335 | Eh |
| Two Electron Energy | 12589.48095277737229 | Eh |
| Potential Energy | -11935.51417102969572 | Eh |
| Kinetic Energy | 5959.47003631664211 | Eh |
| Virial Ratio | 2.00278113629155 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.983663708 | -27.165734003 | 2.817929705 |
| y | 15.411636449 | -15.673698123 | -0.262061673 |
| z | 15.185293319 | -15.430207904 | -0.244914584 |
| μ [Debye] | 7.220400935 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5976.04413471 | Eh |
| Dispersion correction | -0.06215634 | Eh |
| Final Single Point Energy | -5976.06302815 | Eh |
| Nuclear Repulsion | 10389.82690346 | Eh |
| Zero point vibrational energy | 0.62119369 | Eh |
| Total enthalpy | -5975.39372499 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08041413 | Eh |
| Rotational entropy | 0.01852444 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.12082439 | Eh |
| Final Gibbs free energy | -5975.51454937 | Eh |
Report data
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