GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H reaction-30-nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472795 |
| 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 | 1.267945 |
| C1 | Ag9 | 2.033152 |
| C2 | C11 | 1.451775 |
| N3 | N4 | 1.175715 |
| N4 | N5 | 1.260087 |
| N5 | Ag9 | 2.339025 |
| N5 | C6 | 1.452793 |
| C6 | H7 | 1.104107 |
| C6 | C22 | 1.506622 |
| C6 | H8 | 1.105033 |
| Ag9 | P10 | 2.383608 |
| P10 | H35 | 1.418112 |
| P10 | H34 | 1.417412 |
| P10 | H33 | 1.419022 |
| C11 | C13 | 1.407777 |
| C11 | C12 | 1.402106 |
| C12 | H15 | 1.088908 |
| C12 | C14 | 1.392846 |
| C13 | C16 | 1.389375 |
| C13 | H17 | 1.091941 |
| C14 | C18 | 1.393174 |
| C14 | H19 | 1.093065 |
| C16 | C18 | 1.395862 |
| C16 | H20 | 1.092898 |
| C18 | H21 | 1.092686 |
| C22 | C24 | 1.397495 |
| C22 | C23 | 1.400565 |
| C23 | H26 | 1.092560 |
| C23 | C25 | 1.392029 |
| C24 | H28 | 1.093826 |
| C24 | C27 | 1.395652 |
| C25 | H30 | 1.092612 |
| C25 | C29 | 1.396568 |
| C27 | H31 | 1.092554 |
| C27 | C29 | 1.393945 |
| C29 | H32 | 1.092569 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1231.36883713 | Eh |
| Nuclear Repulsion | 1718.81480702 | Eh |
| Electronic Energy | -2950.18364415 | Eh |
| One Electron Energy | -5157.99657691 | Eh |
| Two Electron Energy | 2207.81293276 | Eh |
| Potential Energy | -2363.41297726 | Eh |
| Kinetic Energy | 1132.04414013 | Eh |
| Virial Ratio | 2.08773924 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.62697 | -31.29085 | -2.66388 |
| y | -78.63992 | 79.21486 | 0.57494 |
| z | 1.29465 | -0.81592 | 0.47874 |
| μ [Debye] | 7.03303 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1231.36883713 | Eh |
| Dispersion correction | -0.04584188 | Eh |
| Final Single Point Energy | -1231.4419968 | Eh |
| Nuclear Repulsion | 1718.81480702 | Eh |
| Zero point vibrational energy | 0.26147833 | Eh |
| Total enthalpy | -1231.13513518 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02953434 | Eh |
| Rotational entropy | 0.01654288 | Eh |
| Translational entropy | 0.02074754 | Eh |
| Final entropy | 0.06682476 | Eh |
| Final Gibbs free energy | -1231.20195994 | Eh |
Report data
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