GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-18-qci-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472735 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C15H21N2O2P2Re |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C12 | 1.501506 |
| C1 | C2 | 1.385973 |
| C1 | N6 | 1.353946 |
| C2 | C3 | 1.404902 |
| C2 | H8 | 1.090284 |
| C3 | C4 | 1.374767 |
| C3 | H7 | 1.093108 |
| C4 | C5 | 1.423300 |
| C4 | H9 | 1.091362 |
| C5 | C10 | 1.421206 |
| C5 | N6 | 1.375290 |
| N6 | Re26 | 2.226121 |
| C10 | P15 | 1.796347 |
| C10 | H11 | 1.096437 |
| C12 | P16 | 1.854249 |
| C12 | H14 | 1.100646 |
| C12 | H13 | 1.104676 |
| P15 | C20 | 1.828989 |
| P15 | C21 | 1.832003 |
| P15 | Re26 | 2.403010 |
| P16 | C22 | 1.829267 |
| P16 | C23 | 1.824625 |
| P16 | Re26 | 2.362318 |
| C17 | O18 | 1.160475 |
| C17 | Re26 | 1.913415 |
| C19 | N27 | 1.183291 |
| C19 | C28 | 1.462092 |
| C20 | H38 | 1.098282 |
| C20 | H39 | 1.101117 |
| C20 | H40 | 1.099565 |
| C21 | H41 | 1.100401 |
| C21 | H43 | 1.098869 |
| C21 | H42 | 1.100629 |
| C22 | H30 | 1.100604 |
| C22 | H29 | 1.099579 |
| C22 | H31 | 1.099483 |
| C23 | H33 | 1.099374 |
| C23 | H32 | 1.099527 |
| C23 | H34 | 1.100887 |
| C24 | O25 | 1.164151 |
| C24 | Re26 | 1.896413 |
| Re26 | N27 | 2.201387 |
| C28 | H37 | 1.099671 |
| C28 | H36 | 1.101449 |
| C28 | H35 | 1.098811 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1603.28957304 | Eh |
| Nuclear Repulsion | 2474.37783793 | Eh |
| Electronic Energy | -4077.66741097 | Eh |
| One Electron Energy | -7149.28638611 | Eh |
| Two Electron Energy | 3071.61897514 | Eh |
| Potential Energy | -3144.67645305 | Eh |
| Kinetic Energy | 1541.38688001 | Eh |
| Virial Ratio | 2.04016039 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.62271 | 22.50505 | -0.11765 |
| y | 83.95494 | -81.87033 | 2.08461 |
| z | 81.38514 | -80.42457 | 0.96057 |
| μ [Debye] | 5.84178 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1603.28957304 | Eh |
| Dispersion correction | -0.06847859 | Eh |
| Final Single Point Energy | -1603.35805163 | Eh |
| Nuclear Repulsion | 2474.37783793 | Eh |
| Zero point vibrational energy | 0.3335948 | Eh |
| Total enthalpy | -1602.99805171 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03971662 | Eh |
| Rotational entropy | 0.01640254 | Eh |
| Translational entropy | 0.0211773 | Eh |
| Final entropy | 0.07729646 | Eh |
| Final Gibbs free energy | -1603.07534817 | Eh |
Report data
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