GENERAL INFO
| Title: | /5c_TS/3-PyOTf Nidppf_5c_3PyOTf_A6_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494211 |
| 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 | 1.424040 |
| C1 | Fe19 | 2.061374 |
| C1 | H6 | 1.081804 |
| C1 | C5 | 1.426119 |
| C2 | Fe19 | 2.044706 |
| C2 | C3 | 1.439477 |
| C2 | H7 | 1.081880 |
| C3 | Fe19 | 2.034389 |
| C3 | C4 | 1.437826 |
| C3 | P20 | 1.820167 |
| C4 | H8 | 1.080814 |
| C4 | Fe19 | 2.039016 |
| C4 | C5 | 1.425517 |
| C5 | Fe19 | 2.056378 |
| C5 | H9 | 1.082143 |
| C10 | C12 | 1.425347 |
| C10 | H13 | 1.081876 |
| C10 | C11 | 1.426866 |
| C10 | Fe19 | 2.057131 |
| C11 | H15 | 1.081913 |
| C11 | C14 | 1.426802 |
| C11 | Fe19 | 2.050230 |
| C12 | C16 | 1.434081 |
| C12 | H17 | 1.081603 |
| C12 | Fe19 | 2.055833 |
| C14 | C16 | 1.439340 |
| C14 | H18 | 1.082221 |
| C14 | Fe19 | 2.033950 |
| C16 | P21 | 1.823847 |
| C16 | Fe19 | 2.043730 |
| P20 | C33 | 1.831572 |
| P20 | Ni66 | 2.176393 |
| P20 | C22 | 1.838475 |
| P21 | C55 | 1.841316 |
| P21 | C44 | 1.837081 |
| P21 | Ni66 | 2.216823 |
| C22 | C24 | 1.394886 |
| C22 | C23 | 1.399828 |
| C23 | H26 | 1.087016 |
| C23 | C25 | 1.389883 |
| C24 | C27 | 1.392306 |
| C24 | H28 | 1.085983 |
| C25 | H30 | 1.086320 |
| C25 | C29 | 1.393996 |
| C27 | C29 | 1.390624 |
| C27 | H31 | 1.086339 |
| C29 | H32 | 1.086330 |
| C33 | C34 | 1.399874 |
| C33 | C35 | 1.394155 |
| C34 | H37 | 1.087269 |
| C34 | C36 | 1.388255 |
| C35 | C38 | 1.391372 |
| C35 | H39 | 1.085437 |
| C36 | C40 | 1.393534 |
| C36 | H41 | 1.086289 |
| C38 | H42 | 1.085523 |
| C38 | C40 | 1.389491 |
| C40 | H43 | 1.086132 |
| C44 | C46 | 1.398455 |
| C44 | C45 | 1.398216 |
| C45 | H48 | 1.087614 |
| C45 | C47 | 1.390950 |
| C46 | H50 | 1.086496 |
| C46 | C49 | 1.391290 |
| C47 | H52 | 1.086188 |
| C47 | C51 | 1.392057 |
| C49 | H53 | 1.086273 |
| C49 | C51 | 1.392483 |
| C51 | H54 | 1.086354 |
| C55 | C56 | 1.396655 |
| C55 | C57 | 1.399627 |
| C56 | C58 | 1.391789 |
| C56 | H59 | 1.085957 |
| C57 | C60 | 1.390820 |
| C57 | H61 | 1.086512 |
| C58 | H63 | 1.086322 |
| C58 | C62 | 1.391576 |
| C60 | H64 | 1.086140 |
| C60 | C62 | 1.392090 |
| C62 | H65 | 1.086257 |
| Ni66 | C67 | 1.832549 |
| Ni66 | C80 | 2.101402 |
| C67 | C82 | 1.408661 |
| C67 | C80 | 1.416944 |
| O68 | S70 | 1.520648 |
| C69 | H71 | 1.087298 |
| C69 | C72 | 1.375943 |
| C69 | C80 | 1.415726 |
| S70 | C75 | 1.893895 |
| S70 | O74 | 1.464556 |
| S70 | O73 | 1.490650 |
| C72 | H76 | 1.088442 |
| C72 | N84 | 1.356893 |
| C75 | F77 | 1.344751 |
| C75 | F78 | 1.336561 |
| C75 | F79 | 1.341705 |
| C80 | H81 | 1.088654 |
| C82 | H83 | 1.088334 |
| C82 | N84 | 1.322024 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5976.03174766133998 | Eh |
| Nuclear Repulsion | 10469.27108200613111 | Eh |
| Electronic Energy | -16445.30282966747109 | Eh |
| One Electron Energy | -29115.03237357678518 | Eh |
| Two Electron Energy | 12669.72954390931409 | Eh |
| Potential Energy | -11935.46280995744564 | Eh |
| Kinetic Energy | 5959.43106229610567 | Eh |
| Virial Ratio | 2.00278561580656 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.646262157 | -0.541872172 | 2.104389985 |
| y | -39.844066075 | 36.732520309 | -3.111545766 |
| z | 10.893813941 | -10.427184939 | 0.466629002 |
| μ [Debye] | 9.621273503 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5976.03174766 | Eh |
| Dispersion correction | -0.06346275 | Eh |
| Final Single Point Energy | -5976.04830258 | Eh |
| Nuclear Repulsion | 10469.27108201 | Eh |
| Zero point vibrational energy | 0.6200498 | Eh |
| Total enthalpy | -5975.37970515 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07903114 | Eh |
| Rotational entropy | 0.01847274 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.11938971 | Eh |
| Final Gibbs free energy | -5975.49991441 | Eh |
Report data
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