GENERAL INFO
| Title: | /5c_TS/3-PyOTf Nidppf_5c_3PyOTf_B1_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494213 |
| 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 | H6 | 1.081742 |
| C1 | C5 | 1.425978 |
| C1 | C2 | 1.423641 |
| C1 | Fe19 | 2.062715 |
| C2 | C3 | 1.440045 |
| C2 | H7 | 1.081967 |
| C2 | Fe19 | 2.043395 |
| C3 | P20 | 1.818631 |
| C3 | C4 | 1.438188 |
| C3 | Fe19 | 2.029804 |
| C4 | Fe19 | 2.036761 |
| C4 | H8 | 1.080586 |
| C4 | C5 | 1.425633 |
| C5 | Fe19 | 2.057237 |
| C5 | H9 | 1.082143 |
| C10 | H13 | 1.081873 |
| C10 | C12 | 1.425220 |
| C10 | Fe19 | 2.057798 |
| C10 | C11 | 1.426875 |
| C11 | Fe19 | 2.048502 |
| C11 | H15 | 1.081956 |
| C11 | C14 | 1.427283 |
| C12 | C16 | 1.434405 |
| C12 | H17 | 1.081638 |
| C12 | Fe19 | 2.057092 |
| C14 | H18 | 1.082139 |
| C14 | Fe19 | 2.030273 |
| C14 | C16 | 1.439901 |
| C16 | P21 | 1.826358 |
| C16 | Fe19 | 2.044932 |
| P20 | Ni66 | 2.176150 |
| P20 | C22 | 1.839083 |
| P20 | C33 | 1.833120 |
| P21 | C55 | 1.840992 |
| P21 | Ni66 | 2.227077 |
| P21 | C44 | 1.839990 |
| C22 | C24 | 1.395477 |
| C22 | C23 | 1.399935 |
| C23 | C25 | 1.389727 |
| C23 | H26 | 1.086916 |
| C24 | C27 | 1.392594 |
| C24 | H28 | 1.086774 |
| C25 | H30 | 1.086347 |
| C25 | C29 | 1.394075 |
| C27 | C29 | 1.390640 |
| C27 | H31 | 1.086315 |
| C29 | H32 | 1.086373 |
| C33 | C34 | 1.400078 |
| C33 | C35 | 1.395206 |
| C34 | H37 | 1.087239 |
| C34 | C36 | 1.389388 |
| C35 | H39 | 1.085332 |
| C35 | C38 | 1.390589 |
| C36 | H41 | 1.086468 |
| C36 | C40 | 1.392988 |
| C38 | C40 | 1.390193 |
| C38 | H42 | 1.085528 |
| C40 | H43 | 1.086144 |
| C44 | C46 | 1.398082 |
| C44 | C45 | 1.398859 |
| C45 | H48 | 1.086432 |
| C45 | C47 | 1.390393 |
| C46 | H50 | 1.085697 |
| C46 | C49 | 1.392049 |
| C47 | C51 | 1.392432 |
| C47 | H52 | 1.086207 |
| C49 | C51 | 1.391617 |
| C49 | H53 | 1.086334 |
| C51 | H54 | 1.086385 |
| C55 | C57 | 1.397706 |
| C55 | C56 | 1.397306 |
| C56 | C58 | 1.390541 |
| C56 | H59 | 1.086197 |
| C57 | C60 | 1.391888 |
| C57 | H61 | 1.086004 |
| C58 | H63 | 1.086286 |
| C58 | C62 | 1.392483 |
| C60 | C62 | 1.391130 |
| C60 | H64 | 1.086155 |
| C62 | H65 | 1.086308 |
| Ni66 | C78 | 2.118727 |
| Ni66 | C67 | 1.835796 |
| C67 | C80 | 1.402678 |
| C67 | C78 | 1.421473 |
| O68 | S69 | 1.522374 |
| S69 | O72 | 1.464675 |
| S69 | O71 | 1.490224 |
| S69 | C73 | 1.893485 |
| C70 | N84 | 1.319154 |
| C70 | C82 | 1.412150 |
| C70 | H74 | 1.090516 |
| C73 | F76 | 1.337006 |
| C73 | F75 | 1.342485 |
| C73 | F77 | 1.341243 |
| C78 | H79 | 1.088982 |
| C78 | N84 | 1.368319 |
| C80 | H81 | 1.085771 |
| C80 | C82 | 1.376428 |
| C82 | H83 | 1.086676 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5976.02953941238957 | Eh |
| Nuclear Repulsion | 10477.90834398486913 | Eh |
| Electronic Energy | -16453.93788339725870 | Eh |
| One Electron Energy | -29132.66425866103236 | Eh |
| Two Electron Energy | 12678.72637526377548 | Eh |
| Potential Energy | -11935.47667981064842 | Eh |
| Kinetic Energy | 5959.44714039825885 | Eh |
| Virial Ratio | 2.00278253982684 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.499073526 | 10.799984646 | 0.300911120 |
| y | -40.917659936 | 37.441484128 | -3.476175808 |
| z | 9.032199256 | -8.203409640 | 0.828789616 |
| μ [Debye] | 9.115540413 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5976.02953941 | Eh |
| Dispersion correction | -0.06338196 | Eh |
| Final Single Point Energy | -5976.04801019 | Eh |
| Nuclear Repulsion | 10477.90834398 | Eh |
| Zero point vibrational energy | 0.62020964 | Eh |
| Total enthalpy | -5975.37741784 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07916063 | Eh |
| Rotational entropy | 0.01847348 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.11951993 | Eh |
| Final Gibbs free energy | -5975.49423325 | Eh |
Report data
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