GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-18-nebtsh-ccnv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492525 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C15H21N2O2P2Re |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C12 | 1.501583 |
| C1 | C2 | 1.385894 |
| C1 | N6 | 1.353827 |
| C2 | C3 | 1.404793 |
| C2 | H8 | 1.090200 |
| C3 | C4 | 1.374701 |
| C3 | H7 | 1.093148 |
| C4 | C5 | 1.423247 |
| C4 | H9 | 1.091420 |
| C5 | C10 | 1.421491 |
| C5 | N6 | 1.375062 |
| N6 | Re26 | 2.225041 |
| C10 | P15 | 1.796191 |
| C10 | H11 | 1.096208 |
| C12 | P16 | 1.854292 |
| C12 | H14 | 1.100722 |
| C12 | H13 | 1.104621 |
| P15 | C20 | 1.829116 |
| P15 | C21 | 1.831534 |
| P15 | Re26 | 2.402332 |
| P16 | C22 | 1.828979 |
| P16 | C23 | 1.824776 |
| P16 | Re26 | 2.361683 |
| C17 | O18 | 1.160444 |
| C17 | Re26 | 1.913605 |
| C19 | N27 | 1.183542 |
| C19 | C28 | 1.462280 |
| C20 | H38 | 1.098277 |
| C20 | H39 | 1.101157 |
| C20 | H40 | 1.099668 |
| C21 | H41 | 1.100344 |
| C21 | H43 | 1.098849 |
| C21 | H42 | 1.100524 |
| C22 | H30 | 1.100692 |
| C22 | H29 | 1.099614 |
| C22 | H31 | 1.099445 |
| C23 | H33 | 1.099426 |
| C23 | H32 | 1.099610 |
| C23 | H34 | 1.100773 |
| C24 | O25 | 1.164183 |
| C24 | Re26 | 1.896159 |
| Re26 | N27 | 2.203180 |
| C28 | H37 | 1.099507 |
| C28 | H36 | 1.101418 |
| C28 | H35 | 1.098865 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1603.28567424 | Eh |
| Nuclear Repulsion | 2474.10741249 | Eh |
| Electronic Energy | -4077.39308674 | Eh |
| One Electron Energy | -7148.81914066 | Eh |
| Two Electron Energy | 3071.42605392 | Eh |
| Potential Energy | -3144.64011754 | Eh |
| Kinetic Energy | 1541.35444330 | Eh |
| Virial Ratio | 2.04017975 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.61263 | 22.49578 | -0.11685 |
| y | 83.25791 | -81.19345 | 2.06446 |
| z | 81.42742 | -80.45972 | 0.96771 |
| μ [Debye] | 5.80294 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1603.28567424 | Eh |
| Dispersion correction | -0.06845201 | Eh |
| Final Single Point Energy | -1603.35807326 | Eh |
| Nuclear Repulsion | 2474.10741249 | Eh |
| Zero point vibrational energy | 0.3335262 | Eh |
| Total enthalpy | -1602.9937885 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03969537 | Eh |
| Rotational entropy | 0.01640305 | Eh |
| Translational entropy | 0.0211773 | Eh |
| Final entropy | 0.07727571 | Eh |
| Final Gibbs free energy | -1603.07106421 | Eh |
Report data
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