GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-30-qci-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472747 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C15H15N3PAg |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Ag9 | 2.035715 |
| C1 | C2 | 1.269129 |
| C2 | C11 | 1.452068 |
| N3 | N4 | 1.177323 |
| N4 | N5 | 1.261060 |
| N5 | Ag9 | 2.336313 |
| N5 | C6 | 1.453953 |
| C6 | H8 | 1.104790 |
| C6 | C22 | 1.504866 |
| C6 | H7 | 1.104283 |
| Ag9 | P10 | 2.387636 |
| P10 | H33 | 1.418855 |
| P10 | H35 | 1.417268 |
| P10 | H34 | 1.417634 |
| C11 | C13 | 1.406954 |
| C11 | C12 | 1.402266 |
| C12 | C14 | 1.392268 |
| C12 | H15 | 1.089484 |
| C13 | C16 | 1.390047 |
| C13 | H17 | 1.091742 |
| C14 | C18 | 1.392962 |
| C14 | H19 | 1.093257 |
| C16 | C18 | 1.395886 |
| C16 | H20 | 1.092751 |
| C18 | H21 | 1.092834 |
| C22 | C24 | 1.400472 |
| C22 | C23 | 1.397242 |
| C23 | H26 | 1.093293 |
| C23 | C25 | 1.395773 |
| C24 | H28 | 1.092630 |
| C24 | C27 | 1.393283 |
| C25 | H30 | 1.092552 |
| C25 | C29 | 1.393715 |
| C27 | C29 | 1.395795 |
| C27 | H31 | 1.092735 |
| C29 | H32 | 1.092465 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1231.39600021 | Eh |
| Nuclear Repulsion | 1686.02541051 | Eh |
| Electronic Energy | -2917.42141072 | Eh |
| One Electron Energy | -5091.87158063 | Eh |
| Two Electron Energy | 2174.45016991 | Eh |
| Potential Energy | -2363.38292727 | Eh |
| Kinetic Energy | 1131.98692706 | Eh |
| Virial Ratio | 2.08781822 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.94612 | -35.66306 | -2.71694 |
| y | -64.47584 | 64.79545 | 0.31962 |
| z | 42.23448 | -42.36128 | -0.12680 |
| μ [Debye] | 6.96100 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1231.39600021 | Eh |
| Dispersion correction | -0.04595306 | Eh |
| Final Single Point Energy | -1231.44195327 | Eh |
| Nuclear Repulsion | 1686.02541051 | Eh |
| Zero point vibrational energy | 0.26213419 | Eh |
| Total enthalpy | -1231.15868771 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03163571 | Eh |
| Rotational entropy | 0.0165981 | Eh |
| Translational entropy | 0.02074754 | Eh |
| Final entropy | 0.06898135 | Eh |
| Final Gibbs free energy | -1231.22766906 | Eh |
Report data
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