GENERAL INFO
| Title: | /SN_TS/6-OTf Nidppf_SN_6OTf_boat_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494359 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C41H37F3FeNiO3P2S |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C5 | 1.426358 |
| C1 | C2 | 1.425028 |
| C1 | H6 | 1.081695 |
| C1 | Fe19 | 2.061235 |
| C2 | H7 | 1.082671 |
| C2 | C3 | 1.439830 |
| C2 | Fe19 | 2.035916 |
| C3 | P20 | 1.820110 |
| C3 | C4 | 1.437460 |
| C3 | Fe19 | 2.027480 |
| C4 | C5 | 1.426327 |
| C4 | H8 | 1.081022 |
| C4 | Fe19 | 2.039924 |
| C5 | H9 | 1.082074 |
| C5 | Fe19 | 2.059808 |
| C10 | C12 | 1.425088 |
| C10 | C11 | 1.425298 |
| C10 | H13 | 1.081881 |
| C10 | Fe19 | 2.062294 |
| C11 | C14 | 1.425505 |
| C11 | H15 | 1.081727 |
| C11 | Fe19 | 2.056375 |
| C12 | H17 | 1.081030 |
| C12 | C16 | 1.437994 |
| C12 | Fe19 | 2.047899 |
| C14 | H18 | 1.081735 |
| C14 | C16 | 1.440621 |
| C14 | Fe19 | 2.029004 |
| C16 | P21 | 1.819785 |
| C16 | Fe19 | 2.034289 |
| P20 | C33 | 1.834436 |
| P20 | C22 | 1.830932 |
| P20 | Ni66 | 2.150713 |
| P21 | C44 | 1.837734 |
| P21 | C55 | 1.835588 |
| P21 | Ni66 | 2.207527 |
| C22 | C23 | 1.398790 |
| C22 | C24 | 1.395060 |
| C23 | H26 | 1.087208 |
| C23 | C25 | 1.389717 |
| C24 | H28 | 1.087325 |
| C24 | C27 | 1.391347 |
| C25 | H30 | 1.086222 |
| C25 | C29 | 1.393664 |
| C27 | H31 | 1.085504 |
| C27 | C29 | 1.390688 |
| C29 | H32 | 1.086278 |
| C33 | C35 | 1.396651 |
| C33 | C34 | 1.399998 |
| C34 | C36 | 1.390081 |
| C34 | H37 | 1.086899 |
| C35 | H39 | 1.086608 |
| C35 | C38 | 1.392554 |
| C36 | C40 | 1.393232 |
| C36 | H41 | 1.086154 |
| C38 | H42 | 1.086294 |
| C38 | C40 | 1.391203 |
| C40 | H43 | 1.086323 |
| C44 | C46 | 1.395837 |
| C44 | C45 | 1.400065 |
| C45 | C47 | 1.388030 |
| C45 | H48 | 1.087608 |
| C46 | H50 | 1.085290 |
| C46 | C49 | 1.392392 |
| C47 | C51 | 1.392767 |
| C47 | H52 | 1.085896 |
| C49 | C51 | 1.389852 |
| C49 | H53 | 1.086105 |
| C51 | H54 | 1.085847 |
| C55 | C57 | 1.395324 |
| C55 | C56 | 1.398547 |
| C56 | C58 | 1.389395 |
| C56 | H59 | 1.087378 |
| C57 | C60 | 1.392470 |
| C57 | H61 | 1.088684 |
| C58 | C62 | 1.394215 |
| C58 | H63 | 1.086187 |
| C60 | C62 | 1.390670 |
| C60 | H64 | 1.086128 |
| C62 | H65 | 1.086263 |
| Ni66 | C69 | 1.800599 |
| Ni66 | C67 | 2.102590 |
| C67 | C68 | 1.517214 |
| C67 | C69 | 1.356426 |
| C67 | H70 | 1.091727 |
| C68 | H72 | 1.098010 |
| C68 | H73 | 1.094161 |
| C68 | C71 | 1.551902 |
| C69 | C74 | 1.468914 |
| C71 | C76 | 1.548633 |
| C71 | H78 | 1.092806 |
| C71 | H77 | 1.096631 |
| C74 | C76 | 1.541887 |
| C74 | H80 | 1.096425 |
| C74 | H79 | 1.103181 |
| O75 | S81 | 1.504582 |
| C76 | H83 | 1.093668 |
| C76 | H82 | 1.095785 |
| S81 | O85 | 1.470140 |
| S81 | C86 | 1.894375 |
| S81 | O84 | 1.480234 |
| C86 | F89 | 1.360338 |
| C86 | F87 | 1.340746 |
| C86 | F88 | 1.347146 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5962.38686890368808 | Eh |
| Nuclear Repulsion | 10578.63096997675711 | Eh |
| Electronic Energy | -16541.01783888044156 | Eh |
| One Electron Energy | -29314.80461927964643 | Eh |
| Two Electron Energy | 12773.78678039920305 | Eh |
| Potential Energy | -11907.72989947856877 | Eh |
| Kinetic Energy | 5945.34303057488069 | Eh |
| Virial Ratio | 2.00286675440612 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.192774438 | -3.956321985 | 5.236452453 |
| y | 24.876360408 | -24.674688597 | 0.201671811 |
| z | -4.397172308 | 3.322913420 | -1.074258888 |
| μ [Debye] | 13.596870328 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5962.3868689 | Eh |
| Dispersion correction | -0.06435586 | Eh |
| Final Single Point Energy | -5962.40598106 | Eh |
| Nuclear Repulsion | 10578.63096998 | Eh |
| Zero point vibrational energy | 0.67724242 | Eh |
| Total enthalpy | -5961.67783753 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08171975 | Eh |
| Rotational entropy | 0.01849649 | Eh |
| Translational entropy | 0.02189094 | Eh |
| Final entropy | 0.12210719 | Eh |
| Final Gibbs free energy | -5961.79612026 | Eh |
Report data
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