GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/IDPP_TS_H reaction-30-idpptsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472825 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C15H15N3PAg |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.268406 |
| C1 | Ag9 | 2.033191 |
| C2 | C11 | 1.451853 |
| N3 | N4 | 1.176358 |
| N4 | N5 | 1.260710 |
| N5 | Ag9 | 2.338426 |
| N5 | C6 | 1.453176 |
| C6 | H8 | 1.104330 |
| C6 | C22 | 1.506650 |
| C6 | H7 | 1.105102 |
| Ag9 | P10 | 2.385070 |
| P10 | H33 | 1.419834 |
| P10 | H35 | 1.416517 |
| P10 | H34 | 1.418206 |
| C11 | C13 | 1.407254 |
| C11 | C12 | 1.402022 |
| C12 | C14 | 1.392757 |
| C12 | H15 | 1.089093 |
| C13 | H17 | 1.091730 |
| C13 | C16 | 1.389579 |
| C14 | C18 | 1.393261 |
| C14 | H19 | 1.092883 |
| C16 | C18 | 1.395576 |
| C16 | H20 | 1.092836 |
| C18 | H21 | 1.092674 |
| C22 | C24 | 1.400148 |
| C22 | C23 | 1.397750 |
| C23 | H26 | 1.093800 |
| C23 | C25 | 1.395054 |
| C24 | H28 | 1.092788 |
| C24 | C27 | 1.393904 |
| C25 | H30 | 1.092639 |
| C25 | C29 | 1.394038 |
| C27 | C29 | 1.395277 |
| C27 | H31 | 1.092924 |
| C29 | H32 | 1.092498 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1231.30143964 | Eh |
| Nuclear Repulsion | 1724.24497379 | Eh |
| Electronic Energy | -2955.54641343 | Eh |
| One Electron Energy | -5168.85180256 | Eh |
| Two Electron Energy | 2213.30538913 | Eh |
| Potential Energy | -2363.17255726 | Eh |
| Kinetic Energy | 1131.87111762 | Eh |
| Virial Ratio | 2.08784598 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.40848 | -34.12125 | -2.71277 |
| y | -59.01425 | 59.38604 | 0.37179 |
| z | 52.10895 | -52.25341 | -0.14446 |
| μ [Debye] | 6.96945 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1231.30143964 | Eh |
| Dispersion correction | -0.04598537 | Eh |
| Final Single Point Energy | -1231.44197171 | Eh |
| Nuclear Repulsion | 1724.24497379 | Eh |
| Zero point vibrational energy | 0.25988841 | Eh |
| Total enthalpy | -1231.07118023 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02556467 | Eh |
| Rotational entropy | 0.01652571 | Eh |
| Translational entropy | 0.02074754 | Eh |
| Final entropy | 0.06283793 | Eh |
| Final Gibbs free energy | -1231.13401816 | Eh |
Report data
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