GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-30-nebtsh-ccnv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492568 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C15H15N3PAg |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.268043 |
| C1 | Ag9 | 2.033195 |
| C2 | C11 | 1.451855 |
| N3 | N4 | 1.175980 |
| N4 | N5 | 1.260662 |
| N5 | Ag9 | 2.344518 |
| N5 | C6 | 1.454221 |
| C6 | H7 | 1.104528 |
| C6 | C22 | 1.505926 |
| C6 | H8 | 1.105160 |
| Ag9 | P10 | 2.383945 |
| P10 | H33 | 1.419251 |
| P10 | H34 | 1.417094 |
| P10 | H35 | 1.417552 |
| C11 | C13 | 1.407687 |
| C11 | C12 | 1.401911 |
| C12 | H15 | 1.088886 |
| C12 | C14 | 1.392891 |
| C13 | C16 | 1.389317 |
| C13 | H17 | 1.091797 |
| C14 | C18 | 1.393113 |
| C14 | H19 | 1.092911 |
| C16 | C18 | 1.395681 |
| C16 | H20 | 1.092848 |
| C18 | H21 | 1.092674 |
| C22 | C24 | 1.397273 |
| C22 | C23 | 1.400533 |
| C23 | H26 | 1.092856 |
| C23 | C25 | 1.393354 |
| C24 | H28 | 1.093714 |
| C24 | C27 | 1.395640 |
| C25 | H30 | 1.092851 |
| C25 | C29 | 1.395933 |
| C27 | H31 | 1.092688 |
| C27 | C29 | 1.393861 |
| C29 | H32 | 1.092447 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1231.36430896 | Eh |
| Nuclear Repulsion | 1720.64941503 | Eh |
| Electronic Energy | -2952.01372399 | Eh |
| One Electron Energy | -5161.63090049 | Eh |
| Two Electron Energy | 2209.61717650 | Eh |
| Potential Energy | -2363.41651527 | Eh |
| Kinetic Energy | 1132.05220631 | Eh |
| Virial Ratio | 2.08772749 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.39004 | -31.07369 | -2.68366 |
| y | -77.80324 | 78.32654 | 0.52330 |
| z | 4.46327 | -4.22527 | 0.23800 |
| μ [Debye] | 6.97607 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1231.36430896 | Eh |
| Dispersion correction | -0.04593264 | Eh |
| Final Single Point Energy | -1231.44202123 | Eh |
| Nuclear Repulsion | 1720.64941503 | Eh |
| Zero point vibrational energy | 0.26137863 | Eh |
| Total enthalpy | -1231.13067123 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02964709 | Eh |
| Rotational entropy | 0.01653944 | Eh |
| Translational entropy | 0.02074754 | Eh |
| Final entropy | 0.06693408 | Eh |
| Final Gibbs free energy | -1231.19760532 | Eh |
Report data
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