GENERAL INFO
| Title: | /SN_TS/2-PyOTf Nidppf_SN_2PyOTf_A1_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494402 |
| 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 TS |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.425541 |
| C1 | H6 | 1.081798 |
| C1 | C5 | 1.426288 |
| C1 | Fe19 | 2.057449 |
| C2 | H7 | 1.082867 |
| C2 | C3 | 1.439358 |
| C2 | Fe19 | 2.033184 |
| C3 | P20 | 1.819245 |
| C3 | C4 | 1.436405 |
| C3 | Fe19 | 2.032226 |
| C4 | Fe19 | 2.043934 |
| C4 | C5 | 1.426171 |
| C4 | H8 | 1.081041 |
| C5 | H9 | 1.082130 |
| C5 | Fe19 | 2.058682 |
| C10 | H13 | 1.081951 |
| C10 | C11 | 1.426799 |
| C10 | C12 | 1.426262 |
| C10 | Fe19 | 2.058220 |
| C11 | C14 | 1.425779 |
| C11 | Fe19 | 2.056176 |
| C11 | H15 | 1.081897 |
| C12 | H17 | 1.081625 |
| C12 | C16 | 1.435505 |
| C12 | Fe19 | 2.049107 |
| C14 | H18 | 1.082538 |
| C14 | C16 | 1.438538 |
| C14 | Fe19 | 2.036381 |
| C16 | P21 | 1.819007 |
| C16 | Fe19 | 2.036143 |
| P20 | C22 | 1.832865 |
| P20 | C33 | 1.838499 |
| P20 | Ni66 | 2.149534 |
| P21 | C55 | 1.839031 |
| P21 | C44 | 1.839384 |
| P21 | Ni66 | 2.194604 |
| C22 | C24 | 1.396252 |
| C22 | C23 | 1.398776 |
| C23 | C25 | 1.389854 |
| C23 | H26 | 1.087248 |
| C24 | C27 | 1.391534 |
| C24 | H28 | 1.088744 |
| C25 | H30 | 1.086272 |
| C25 | C29 | 1.393680 |
| C27 | C29 | 1.390973 |
| C27 | H31 | 1.085931 |
| C29 | H32 | 1.086328 |
| C33 | C34 | 1.399215 |
| C33 | C35 | 1.397190 |
| C34 | C36 | 1.389661 |
| C34 | H37 | 1.084988 |
| C35 | H39 | 1.086400 |
| C35 | C38 | 1.392293 |
| C36 | C40 | 1.393017 |
| C36 | H41 | 1.085999 |
| C38 | H42 | 1.086322 |
| C38 | C40 | 1.391313 |
| C40 | H43 | 1.086266 |
| C44 | C45 | 1.398957 |
| C44 | C46 | 1.398574 |
| C45 | H48 | 1.086958 |
| C45 | C47 | 1.390602 |
| C46 | H50 | 1.086823 |
| C46 | C49 | 1.391425 |
| C47 | C51 | 1.392063 |
| C47 | H52 | 1.086101 |
| C49 | C51 | 1.392183 |
| C49 | H53 | 1.086361 |
| C51 | H54 | 1.086359 |
| C55 | C56 | 1.397741 |
| C55 | C57 | 1.396855 |
| C56 | C58 | 1.390068 |
| C56 | H59 | 1.087029 |
| C57 | H61 | 1.088743 |
| C57 | C60 | 1.392125 |
| C58 | C62 | 1.393729 |
| C58 | H63 | 1.086265 |
| C60 | H64 | 1.086116 |
| C60 | C62 | 1.391001 |
| C62 | H65 | 1.086345 |
| Ni66 | C72 | 1.879180 |
| Ni66 | N84 | 1.912098 |
| C67 | C68 | 1.416241 |
| C67 | H75 | 1.084460 |
| C67 | C69 | 1.371667 |
| C68 | C70 | 1.371655 |
| C68 | H71 | 1.086716 |
| C69 | N84 | 1.359452 |
| C69 | H73 | 1.087890 |
| C70 | H74 | 1.084929 |
| C70 | C72 | 1.418495 |
| C72 | N84 | 1.332847 |
| C72 | O76 | 1.761406 |
| O76 | S77 | 1.566849 |
| S77 | O79 | 1.463971 |
| S77 | O78 | 1.463467 |
| S77 | C80 | 1.895212 |
| C80 | F83 | 1.338939 |
| C80 | F82 | 1.342175 |
| C80 | F81 | 1.343517 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5976.03367170114325 | Eh |
| Nuclear Repulsion | 10267.34292038369313 | Eh |
| Electronic Energy | -16243.37659208483637 | Eh |
| One Electron Energy | -28711.79890240755776 | Eh |
| Two Electron Energy | 12468.42231032272139 | Eh |
| Potential Energy | -11935.12404505757149 | Eh |
| Kinetic Energy | 5959.09037335642915 | Eh |
| Virial Ratio | 2.00284326923795 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.699253984 | -20.688163597 | 4.011090387 |
| y | 7.032239725 | -7.458252809 | -0.426013085 |
| z | -6.214556282 | 4.975228009 | -1.239328273 |
| μ [Debye] | 10.725745407 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5976.0336717 | Eh |
| Dispersion correction | -0.06195889 | Eh |
| Final Single Point Energy | -5976.06737377 | Eh |
| Nuclear Repulsion | 10267.34292038 | Eh |
| Zero point vibrational energy | 0.62038922 | Eh |
| Total enthalpy | -5975.38225479 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07978452 | Eh |
| Rotational entropy | 0.01849934 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.12016968 | Eh |
| Final Gibbs free energy | -5975.50008389 | Eh |
Report data
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