GENERAL INFO
| Title: | /SN_TS/7-OTf Nidppf_SN_7OTf_chair_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494365 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C42H39F3FeNiO3P2S |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.425813 |
| C1 | H6 | 1.081913 |
| C1 | Fe19 | 2.054393 |
| C1 | C5 | 1.426696 |
| C2 | H7 | 1.082437 |
| C2 | Fe19 | 2.036992 |
| C2 | C3 | 1.437924 |
| C3 | P20 | 1.827164 |
| C3 | Fe19 | 2.041045 |
| C3 | C4 | 1.435034 |
| C4 | H8 | 1.081711 |
| C4 | Fe19 | 2.051982 |
| C4 | C5 | 1.426101 |
| C5 | Fe19 | 2.057266 |
| C5 | H9 | 1.082072 |
| C10 | C12 | 1.426222 |
| C10 | C11 | 1.426432 |
| C10 | H13 | 1.082042 |
| C10 | Fe19 | 2.058445 |
| C11 | H15 | 1.081763 |
| C11 | C14 | 1.425131 |
| C11 | Fe19 | 2.059560 |
| C12 | C16 | 1.436345 |
| C12 | H17 | 1.081167 |
| C12 | Fe19 | 2.042482 |
| C14 | C16 | 1.439563 |
| C14 | H18 | 1.081863 |
| C14 | Fe19 | 2.034947 |
| C16 | P21 | 1.812865 |
| C16 | Fe19 | 2.030017 |
| P20 | C33 | 1.839138 |
| P20 | C22 | 1.847368 |
| P20 | Ni66 | 2.199557 |
| P21 | C55 | 1.831836 |
| P21 | Ni66 | 2.209106 |
| P21 | C44 | 1.836095 |
| C22 | C23 | 1.396278 |
| C22 | C24 | 1.398192 |
| C23 | C25 | 1.392185 |
| C23 | H26 | 1.086244 |
| C24 | H28 | 1.088548 |
| C24 | C27 | 1.390604 |
| C25 | H30 | 1.086270 |
| C25 | C29 | 1.391761 |
| C27 | H31 | 1.086409 |
| C27 | C29 | 1.392424 |
| C29 | H32 | 1.086256 |
| C33 | C35 | 1.400507 |
| C33 | C34 | 1.397331 |
| C34 | C36 | 1.391755 |
| C34 | H37 | 1.084957 |
| C35 | C38 | 1.390622 |
| C35 | H39 | 1.086654 |
| C36 | H41 | 1.086108 |
| C36 | C40 | 1.391021 |
| C38 | H42 | 1.086413 |
| C38 | C40 | 1.392991 |
| C40 | H43 | 1.086457 |
| C44 | C45 | 1.400043 |
| C44 | C46 | 1.395353 |
| C45 | H48 | 1.087819 |
| C45 | C47 | 1.388474 |
| C46 | H50 | 1.086645 |
| C46 | C49 | 1.393542 |
| C47 | H52 | 1.086087 |
| C47 | C51 | 1.394274 |
| C49 | H53 | 1.086353 |
| C49 | C51 | 1.390375 |
| C51 | H54 | 1.086179 |
| C55 | C56 | 1.399056 |
| C55 | C57 | 1.396949 |
| C56 | C58 | 1.389378 |
| C56 | H59 | 1.087424 |
| C57 | C60 | 1.392124 |
| C57 | H61 | 1.088844 |
| C58 | H63 | 1.086278 |
| C58 | C62 | 1.394239 |
| C60 | H64 | 1.085498 |
| C60 | C62 | 1.390451 |
| C62 | H65 | 1.086319 |
| Ni66 | C75 | 1.803085 |
| Ni66 | C76 | 1.993316 |
| C67 | S68 | 1.892831 |
| C67 | F69 | 1.339682 |
| C67 | F70 | 1.346470 |
| C67 | F71 | 1.351238 |
| S68 | O74 | 1.470271 |
| S68 | O72 | 1.512572 |
| S68 | O73 | 1.478169 |
| C75 | C77 | 1.463280 |
| C75 | C76 | 1.374299 |
| C76 | H79 | 1.091876 |
| C76 | C78 | 1.523647 |
| C77 | H91 | 1.100032 |
| C77 | H92 | 1.104517 |
| C77 | C80 | 1.532624 |
| C78 | H90 | 1.098419 |
| C78 | C81 | 1.534798 |
| C78 | H89 | 1.096678 |
| C80 | C82 | 1.537114 |
| C80 | H87 | 1.097448 |
| C80 | H88 | 1.097408 |
| C81 | C82 | 1.536737 |
| C81 | H85 | 1.098237 |
| C81 | H86 | 1.098565 |
| C82 | H84 | 1.101916 |
| C82 | H83 | 1.097266 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6001.65246510196266 | Eh |
| Nuclear Repulsion | 10787.00350823212830 | Eh |
| Electronic Energy | -16788.65597333409096 | Eh |
| One Electron Energy | -29782.78151514846104 | Eh |
| Two Electron Energy | 12994.12554181437008 | Eh |
| Potential Energy | -11986.88410726779694 | Eh |
| Kinetic Energy | 5985.23164216583518 | Eh |
| Virial Ratio | 2.00274355679410 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.203635765 | 14.602071154 | 3.398435390 |
| y | -31.971316731 | 28.806361162 | -3.164955568 |
| z | 10.239268277 | -9.909040494 | 0.330227783 |
| μ [Debye] | 11.833798378 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6001.6524651 | Eh |
| Dispersion correction | -0.06571579 | Eh |
| Final Single Point Energy | -6001.71027334 | Eh |
| Nuclear Repulsion | 10787.00350823 | Eh |
| Zero point vibrational energy | 0.7050278 | Eh |
| Total enthalpy | -6000.91339328 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08433414 | Eh |
| Rotational entropy | 0.01857109 | Eh |
| Translational entropy | 0.02191431 | Eh |
| Final entropy | 0.12481954 | Eh |
| Final Gibbs free energy | -6001.03230587 | Eh |
Report data
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