GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-18-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472411 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C15H21N2O2P2Re |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C12 | 1.504995 |
| C1 | C2 | 1.381873 |
| C1 | N6 | 1.354950 |
| C2 | C3 | 1.413356 |
| C2 | H8 | 1.090001 |
| C3 | H7 | 1.093624 |
| C3 | C4 | 1.366884 |
| C4 | C5 | 1.437863 |
| C4 | H9 | 1.091481 |
| C5 | C10 | 1.393192 |
| C5 | N6 | 1.388846 |
| N6 | Re26 | 2.221775 |
| C10 | H11 | 1.093049 |
| C10 | P15 | 1.759797 |
| C12 | P16 | 1.845726 |
| C12 | H14 | 1.100695 |
| C12 | H13 | 1.104916 |
| P15 | C21 | 1.835527 |
| P15 | C20 | 1.836214 |
| P15 | Re26 | 2.410523 |
| P16 | C22 | 1.832010 |
| P16 | C23 | 1.825500 |
| P16 | Re26 | 2.371428 |
| C17 | O18 | 1.161219 |
| C17 | Re26 | 1.916286 |
| C19 | N27 | 1.155957 |
| C19 | C28 | 1.446581 |
| C20 | H38 | 1.098242 |
| C20 | H40 | 1.100262 |
| C20 | H39 | 1.101222 |
| C21 | H42 | 1.100926 |
| C21 | H43 | 1.098607 |
| C21 | H41 | 1.100445 |
| C22 | H29 | 1.099692 |
| C22 | H30 | 1.100679 |
| C22 | H31 | 1.099597 |
| C23 | H34 | 1.100829 |
| C23 | H32 | 1.099594 |
| C23 | H33 | 1.099496 |
| C24 | O25 | 1.160060 |
| C24 | Re26 | 1.911409 |
| Re26 | N27 | 2.121243 |
| C28 | H37 | 1.100293 |
| C28 | H35 | 1.099698 |
| C28 | H36 | 1.099810 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1603.29480302 | Eh |
| Nuclear Repulsion | 2465.01513193 | Eh |
| Electronic Energy | -4068.30993495 | Eh |
| One Electron Energy | -7130.67997991 | Eh |
| Two Electron Energy | 3062.37004496 | Eh |
| Potential Energy | -3144.72043017 | Eh |
| Kinetic Energy | 1541.42562715 | Eh |
| Virial Ratio | 2.04013763 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.59381 | 12.98134 | 0.38753 |
| y | 81.12078 | -78.33367 | 2.78711 |
| z | 72.77734 | -73.29118 | -0.51384 |
| μ [Debye] | 7.27069 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1603.29480302 | Eh |
| Dispersion correction | -0.06566586 | Eh |
| Final Single Point Energy | -1603.36948773 | Eh |
| Nuclear Repulsion | 2465.01513193 | Eh |
| Zero point vibrational energy | 0.33335673 | Eh |
| Total enthalpy | -1603.00834074 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04290416 | Eh |
| Rotational entropy | 0.01644397 | Eh |
| Translational entropy | 0.0211773 | Eh |
| Final entropy | 0.08052543 | Eh |
| Final Gibbs free energy | -1603.08886617 | Eh |
Report data
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