GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H reaction-18-nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472783 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C15H21N2O2P2Re |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C12 | 1.501586 |
| C1 | C2 | 1.385894 |
| C1 | N6 | 1.353826 |
| C2 | C3 | 1.404793 |
| C2 | H8 | 1.090200 |
| C3 | C4 | 1.374702 |
| C3 | H7 | 1.093147 |
| C4 | C5 | 1.423246 |
| C4 | H9 | 1.091420 |
| C5 | C10 | 1.421491 |
| C5 | N6 | 1.375060 |
| N6 | Re26 | 2.225040 |
| C10 | P15 | 1.796188 |
| C10 | H11 | 1.096207 |
| C12 | P16 | 1.854295 |
| C12 | H14 | 1.100722 |
| C12 | H13 | 1.104621 |
| P15 | C20 | 1.829114 |
| P15 | C21 | 1.831534 |
| P15 | Re26 | 2.402326 |
| P16 | C22 | 1.828980 |
| P16 | C23 | 1.824777 |
| P16 | Re26 | 2.361688 |
| C17 | O18 | 1.160445 |
| C17 | Re26 | 1.913608 |
| C19 | N27 | 1.183543 |
| C19 | C28 | 1.462279 |
| C20 | H38 | 1.098276 |
| C20 | H39 | 1.101157 |
| C20 | H40 | 1.099669 |
| 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 | 1.099611 |
| C23 | H34 | 1.100772 |
| C24 | O25 | 1.164184 |
| C24 | Re26 | 1.896155 |
| Re26 | N27 | 2.203183 |
| C28 | H37 | 1.099507 |
| C28 | H36 | 1.101418 |
| C28 | H35 | 1.098864 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1603.28605142 | Eh |
| Nuclear Repulsion | 2472.34628896 | Eh |
| Electronic Energy | -4075.63234037 | Eh |
| One Electron Energy | -7145.30459112 | Eh |
| Two Electron Energy | 3069.67225074 | Eh |
| Potential Energy | -3144.64345743 | Eh |
| Kinetic Energy | 1541.35740602 | Eh |
| Virial Ratio | 2.04017799 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.61461 | 22.49759 | -0.11702 |
| y | 83.24463 | -81.18031 | 2.06431 |
| z | 81.44038 | -80.47227 | 0.96811 |
| μ [Debye] | 5.80305 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1603.28605142 | Eh |
| Dispersion correction | -0.06845205 | Eh |
| Final Single Point Energy | -1603.35807326 | Eh |
| Nuclear Repulsion | 2472.34628896 | Eh |
| Zero point vibrational energy | 0.33336377 | Eh |
| Total enthalpy | -1602.99422619 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03997859 | Eh |
| Rotational entropy | 0.01640521 | Eh |
| Translational entropy | 0.0211773 | Eh |
| Final entropy | 0.0775611 | Eh |
| Final Gibbs free energy | -1603.07178728 | Eh |
Report data
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