GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-30-nebtsh-4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492598 |
| 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 | Ag9 | 2.033627 |
| C1 | C2 | 1.228874 |
| C2 | C11 | 1.426567 |
| N3 | N4 | 1.131181 |
| N4 | N5 | 1.223714 |
| N5 | C6 | 1.464632 |
| C6 | C22 | 1.504335 |
| C6 | H7 | 1.103819 |
| C6 | H8 | 1.102793 |
| Ag9 | P10 | 2.376932 |
| P10 | H33 | 1.418499 |
| P10 | H35 | 1.415735 |
| P10 | H34 | 1.416060 |
| C11 | C12 | 1.407382 |
| C11 | C13 | 1.407517 |
| C12 | C14 | 1.390997 |
| C12 | H15 | 1.091762 |
| C13 | C16 | 1.390657 |
| C13 | H17 | 1.091754 |
| C14 | H19 | 1.093153 |
| C14 | C18 | 1.394808 |
| C16 | H20 | 1.093032 |
| C16 | C18 | 1.394978 |
| C18 | H21 | 1.092782 |
| C22 | C24 | 1.399857 |
| C22 | C23 | 1.396771 |
| C23 | H26 | 1.094380 |
| C23 | C25 | 1.394139 |
| C24 | H28 | 1.089506 |
| C24 | C27 | 1.393793 |
| C25 | H30 | 1.092493 |
| C25 | C29 | 1.393624 |
| C27 | C29 | 1.393725 |
| C27 | H31 | 1.092799 |
| C29 | H32 | 1.087293 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1231.40555617 | Eh |
| Nuclear Repulsion | 1686.41083505 | Eh |
| Electronic Energy | -2917.81639122 | Eh |
| One Electron Energy | -5092.90788253 | Eh |
| Two Electron Energy | 2175.09149130 | Eh |
| Potential Energy | -2363.42182830 | Eh |
| Kinetic Energy | 1132.01627213 | Eh |
| Virial Ratio | 2.08779846 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 51.77142 | -55.15773 | -3.38630 |
| y | -81.38038 | 81.32414 | -0.05624 |
| z | 34.59112 | -34.96456 | -0.37343 |
| μ [Debye] | 8.66065 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1231.40555617 | Eh |
| Dispersion correction | -0.04558458 | Eh |
| Final Single Point Energy | -1231.46401615 | Eh |
| Nuclear Repulsion | 1686.41083505 | Eh |
| Zero point vibrational energy | 0.26202262 | Eh |
| Total enthalpy | -1231.16947627 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03053716 | Eh |
| Rotational entropy | 0.01660927 | Eh |
| Translational entropy | 0.02074754 | Eh |
| Final entropy | 0.06789397 | Eh |
| Final Gibbs free energy | -1231.23737024 | Eh |
Report data
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