GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-30-gsm-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472657 |
| 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 | 2.028057 |
| C1 | C2 | 1.260411 |
| C2 | C11 | 1.449628 |
| N3 | N4 | 1.168274 |
| N4 | N5 | 1.247771 |
| N5 | C6 | 1.450709 |
| C6 | H8 | 1.104906 |
| C6 | H7 | 1.105659 |
| C6 | C22 | 1.506149 |
| Ag9 | P10 | 2.368661 |
| P10 | H34 | 1.416238 |
| P10 | H33 | 1.418327 |
| P10 | H35 | 1.413758 |
| C11 | C13 | 1.407726 |
| C11 | C12 | 1.403341 |
| C12 | C14 | 1.392416 |
| C12 | H15 | 1.089700 |
| C13 | C16 | 1.389949 |
| C13 | H17 | 1.091788 |
| C14 | H19 | 1.093441 |
| C14 | C18 | 1.393367 |
| C16 | H20 | 1.093365 |
| C16 | C18 | 1.395865 |
| C18 | H21 | 1.092651 |
| C22 | C24 | 1.401468 |
| C22 | C23 | 1.397347 |
| C23 | H26 | 1.093687 |
| C23 | C25 | 1.396131 |
| C24 | H28 | 1.093030 |
| C24 | C27 | 1.392846 |
| C25 | H30 | 1.093292 |
| C25 | C29 | 1.393907 |
| C27 | H31 | 1.092595 |
| C27 | C29 | 1.396327 |
| C29 | H32 | 1.093289 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1231.38278248 | Eh |
| Nuclear Repulsion | 1688.97633759 | Eh |
| Electronic Energy | -2920.35912007 | Eh |
| One Electron Energy | -5098.35206288 | Eh |
| Two Electron Energy | 2177.99294282 | Eh |
| Potential Energy | -2363.36442167 | Eh |
| Kinetic Energy | 1131.98163919 | Eh |
| Virial Ratio | 2.08781162 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 47.02538 | -50.15407 | -3.12868 |
| y | -55.23309 | 56.00278 | 0.76969 |
| z | -51.57923 | 52.77780 | 1.19857 |
| μ [Debye] | 8.73790 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1231.38278248 | Eh |
| Dispersion correction | -0.04635593 | Eh |
| Final Single Point Energy | -1231.42913841 | Eh |
| Nuclear Repulsion | 1688.97633759 | Eh |
| Zero point vibrational energy | 0.26143658 | Eh |
| Total enthalpy | -1231.14859971 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02740376 | Eh |
| Rotational entropy | 0.0166094 | Eh |
| Translational entropy | 0.02074754 | Eh |
| Final entropy | 0.0647607 | Eh |
| Final Gibbs free energy | -1231.21336042 | Eh |
Report data
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