GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-18-nebtsh-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501334 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| 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 | 1.385895 |
| C1 | N6 | 1.353826 |
| C2 | C3 | 1.404793 |
| C2 | H8 | 1.090199 |
| C3 | C4 | 1.374702 |
| C3 | H7 | 1.093147 |
| C4 | C5 | 1.423247 |
| C4 | H9 | 1.091420 |
| C5 | C10 | 1.421493 |
| C5 | N6 | 1.375062 |
| N6 | Re26 | 2.225041 |
| C10 | P15 | 1.796193 |
| C10 | H11 | 1.096207 |
| C12 | P16 | 1.854292 |
| C12 | H14 | 1.100722 |
| C12 | H13 | 1.104621 |
| P15 | C20 | 1.829113 |
| P15 | C21 | 1.831535 |
| P15 | Re26 | 2.402332 |
| P16 | C22 | 1.828979 |
| P16 | C23 | 1.824775 |
| P16 | Re26 | 2.361681 |
| C17 | O18 | 1.160445 |
| C17 | Re26 | 1.913607 |
| C19 | N27 | 1.183543 |
| C19 | C28 | 1.462279 |
| C20 | H38 | 1.098276 |
| C20 | H39 | 1.101157 |
| C20 | H40 | 1.099668 |
| C21 | H41 | 1.100344 |
| C21 | H43 | 1.098849 |
| C21 | H42 | 1.100525 |
| C22 | H30 | 1.100692 |
| C22 | H29 | 1.099614 |
| C22 | H31 | 1.099445 |
| C23 | H33 | 1.099427 |
| C23 | H32 | 1.099610 |
| C23 | H34 | 1.100772 |
| C24 | O25 | 1.164183 |
| C24 | Re26 | 1.896160 |
| Re26 | N27 | 2.203178 |
| C28 | H37 | 1.099508 |
| C28 | H36 | 1.101417 |
| C28 | H35 | 1.098864 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1603.28638356 | Eh |
| Nuclear Repulsion | 2470.88307979 | Eh |
| Electronic Energy | -4074.16946335 | Eh |
| One Electron Energy | -7142.40012771 | Eh |
| Two Electron Energy | 3068.23066435 | Eh |
| Potential Energy | -3144.67786675 | Eh |
| Kinetic Energy | 1541.39148319 | Eh |
| Virial Ratio | 2.04015521 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.62384 | 22.50682 | -0.11701 |
| y | 83.25508 | -81.19060 | 2.06448 |
| z | 81.42856 | -80.46082 | 0.96774 |
| μ [Debye] | 5.80304 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1603.28638356 | Eh |
| Dispersion correction | -0.06845214 | Eh |
| Final Single Point Energy | -1603.35807326 | Eh |
| Nuclear Repulsion | 2470.88307979 | Eh |
| Zero point vibrational energy | 0.33326056 | Eh |
| Total enthalpy | -1602.99446486 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04031688 | Eh |
| Rotational entropy | 0.01640749 | Eh |
| Translational entropy | 0.0211773 | Eh |
| Final entropy | 0.07790167 | Eh |
| Final Gibbs free energy | -1603.07236653 | Eh |
Report data
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