GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-18-nebtsh-4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492586 |
| 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 | 1.501584 |
| C1 | C2 | 1.385892 |
| C1 | N6 | 1.353825 |
| C2 | C3 | 1.404797 |
| C2 | H8 | 1.090200 |
| C3 | C4 | 1.374700 |
| C3 | H7 | 1.093148 |
| C4 | C5 | 1.423247 |
| C4 | H9 | 1.091420 |
| C5 | C10 | 1.421488 |
| C5 | N6 | 1.375066 |
| N6 | Re26 | 2.225049 |
| C10 | P15 | 1.796186 |
| C10 | H11 | 1.096208 |
| C12 | P16 | 1.854292 |
| C12 | H14 | 1.100722 |
| C12 | H13 | 1.104621 |
| P15 | C20 | 1.829113 |
| P15 | C21 | 1.831534 |
| P15 | Re26 | 2.402324 |
| P16 | C22 | 1.828981 |
| P16 | C23 | 1.824776 |
| P16 | Re26 | 2.361696 |
| C17 | O18 | 1.160446 |
| C17 | Re26 | 1.913604 |
| C19 | N27 | 1.183533 |
| C19 | C28 | 1.462263 |
| C20 | H38 | 1.098276 |
| C20 | H39 | 1.101156 |
| C20 | H40 | 1.099669 |
| C21 | H41 | 1.100343 |
| C21 | H43 | 1.098849 |
| C21 | H42 | 1.100526 |
| 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 | 1.164181 |
| C24 | Re26 | 1.896168 |
| Re26 | N27 | 2.203145 |
| C28 | H37 | 1.099508 |
| C28 | H36 | 1.101415 |
| C28 | H35 | 1.098866 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1603.28775973 | Eh |
| Nuclear Repulsion | 2469.62144132 | Eh |
| Electronic Energy | -4072.90920106 | Eh |
| One Electron Energy | -7139.89384982 | Eh |
| Two Electron Energy | 3066.98464876 | Eh |
| Potential Energy | -3144.69763749 | Eh |
| Kinetic Energy | 1541.40987775 | Eh |
| Virial Ratio | 2.04014369 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.63401 | 22.51668 | -0.11733 |
| y | 83.25659 | -81.19205 | 2.06454 |
| z | 81.42327 | -80.45569 | 0.96758 |
| μ [Debye] | 5.80305 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1603.28775973 | Eh |
| Dispersion correction | -0.06845207 | Eh |
| Final Single Point Energy | -1603.35807331 | Eh |
| Nuclear Repulsion | 2469.62144132 | Eh |
| Zero point vibrational energy | 0.3330595 | Eh |
| Total enthalpy | -1602.99583149 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0408566 | Eh |
| Rotational entropy | 0.01640909 | Eh |
| Translational entropy | 0.0211773 | Eh |
| Final entropy | 0.07844299 | Eh |
| Final Gibbs free energy | -1603.07427448 | Eh |
Report data
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