GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/IDPP_TS_H_freq reaction-18-idpptsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472705 |
| 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 | N6 | 1.354481 |
| C1 | C12 | 1.512915 |
| C1 | C2 | 1.383276 |
| C2 | C3 | 1.410848 |
| C2 | H8 | 1.090589 |
| C3 | C4 | 1.366634 |
| C3 | H7 | 1.093427 |
| C4 | C5 | 1.436290 |
| C4 | H9 | 1.091493 |
| C5 | C10 | 1.392424 |
| C5 | N6 | 1.392724 |
| N6 | Re26 | 2.222814 |
| C10 | H11 | 1.093898 |
| C10 | P15 | 1.753767 |
| C12 | H13 | 1.101052 |
| C12 | H14 | 1.102877 |
| C12 | P16 | 1.851370 |
| P15 | C21 | 1.834540 |
| P15 | C20 | 1.838908 |
| P15 | Re26 | 2.408744 |
| P16 | C23 | 1.828430 |
| P16 | Re26 | 2.364002 |
| P16 | C22 | 1.832729 |
| C17 | O18 | 1.161424 |
| C17 | Re26 | 1.916338 |
| C19 | N27 | 1.156450 |
| C19 | C28 | 1.447682 |
| C20 | H39 | 1.100510 |
| C20 | H40 | 1.099259 |
| C20 | H38 | 1.098285 |
| C21 | H42 | 1.101545 |
| C21 | H43 | 1.098070 |
| C21 | H41 | 1.100500 |
| C22 | H30 | 1.101118 |
| C22 | H29 | 1.099559 |
| C22 | H31 | 1.099105 |
| C23 | H33 | 1.099419 |
| C23 | H34 | 1.100776 |
| C23 | H32 | 1.099691 |
| C24 | O25 | 1.158916 |
| C24 | Re26 | 1.912897 |
| Re26 | N27 | 2.119409 |
| C28 | H36 | 1.099738 |
| C28 | H35 | 1.098412 |
| C28 | H37 | 1.101489 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1603.30021396 | Eh |
| Nuclear Repulsion | 2431.31580713 | Eh |
| Electronic Energy | -4034.61602109 | Eh |
| One Electron Energy | -7063.61546499 | Eh |
| Two Electron Energy | 3028.99944390 | Eh |
| Potential Energy | -3144.72057267 | Eh |
| Kinetic Energy | 1541.42035871 | Eh |
| Virial Ratio | 2.04014470 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.87152 | 11.40620 | 0.53468 |
| y | 72.47294 | -69.57926 | 2.89368 |
| z | 72.59583 | -73.32694 | -0.73111 |
| μ [Debye] | 7.70707 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1603.30021396 | Eh |
| Dispersion correction | -0.0648324 | Eh |
| Final Single Point Energy | -1603.36504637 | Eh |
| Nuclear Repulsion | 2431.31580713 | Eh |
| Zero point vibrational energy | 0.33301144 | Eh |
| Total enthalpy | -1603.00584463 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03954352 | Eh |
| Rotational entropy | 0.01645979 | Eh |
| Translational entropy | 0.0211773 | Eh |
| Final entropy | 0.07718061 | Eh |
| Final Gibbs free energy | -1603.08302524 | Eh |
Report data
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