GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/DHS_TS_H reaction-18-dhs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472522 |
| 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 | 1.501610 |
| C1 | C2 | 1.385894 |
| C1 | N6 | 1.353821 |
| C2 | C3 | 1.404789 |
| C2 | H8 | 1.090199 |
| C3 | C4 | 1.374708 |
| C3 | H7 | 1.093147 |
| C4 | C5 | 1.423238 |
| C4 | H9 | 1.091418 |
| C5 | C10 | 1.421520 |
| C5 | N6 | 1.375047 |
| N6 | Re26 | 2.224966 |
| C10 | P15 | 1.796197 |
| C10 | H11 | 1.096208 |
| C12 | P16 | 1.854293 |
| C12 | H14 | 1.100722 |
| C12 | H13 | 1.104623 |
| P15 | C20 | 1.829151 |
| P15 | C21 | 1.831524 |
| P15 | Re26 | 2.402284 |
| P16 | C22 | 1.828982 |
| P16 | C23 | 1.824773 |
| P16 | Re26 | 2.361653 |
| C17 | O18 | 1.160445 |
| C17 | Re26 | 1.913589 |
| C19 | N27 | 1.183551 |
| C19 | C28 | 1.462287 |
| C20 | H38 | 1.098274 |
| C20 | H39 | 1.101159 |
| C20 | H40 | 1.099667 |
| C21 | H41 | 1.100347 |
| C21 | H43 | 1.098847 |
| C21 | H42 | 1.100524 |
| C22 | H30 | 1.100691 |
| C22 | H29 | 1.099615 |
| C22 | H31 | 1.099445 |
| C23 | H33 | 1.099426 |
| C23 | H32 | 1.099613 |
| C23 | H34 | 1.100770 |
| C24 | O25 | 1.164180 |
| C24 | Re26 | 1.896142 |
| Re26 | N27 | 2.203183 |
| C28 | H37 | 1.099503 |
| C28 | H36 | 1.101416 |
| C28 | H35 | 1.098868 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1603.28977175 | Eh |
| Nuclear Repulsion | 2478.95390981 | Eh |
| Electronic Energy | -4082.24368156 | Eh |
| One Electron Energy | -7158.40890236 | Eh |
| Two Electron Energy | 3076.16522080 | Eh |
| Potential Energy | -3144.61398093 | Eh |
| Kinetic Energy | 1541.32420918 | Eh |
| Virial Ratio | 2.04020281 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.04463 | 22.91955 | -0.12508 |
| y | 82.51742 | -80.46132 | 2.05610 |
| z | 82.04939 | -81.06560 | 0.98379 |
| μ [Debye] | 5.80234 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1603.28977175 | Eh |
| Dispersion correction | -0.06845368 | Eh |
| Final Single Point Energy | -1603.35807352 | Eh |
| Nuclear Repulsion | 2478.95390981 | Eh |
| Zero point vibrational energy | 0.3334666 | Eh |
| Total enthalpy | -1602.99857304 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03812959 | Eh |
| Rotational entropy | 0.01639721 | Eh |
| Translational entropy | 0.0211773 | Eh |
| Final entropy | 0.0757041 | Eh |
| Final Gibbs free energy | -1603.07427714 | Eh |
Report data
This HTML file
