GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-30-nebtsh-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501346 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C15H15N3PAg |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.269343 |
| C1 | Ag9 | 2.032267 |
| C2 | C11 | 1.452004 |
| N3 | N4 | 1.177108 |
| N4 | N5 | 1.260878 |
| N5 | Ag9 | 2.326804 |
| N5 | C6 | 1.452490 |
| C6 | H7 | 1.103824 |
| C6 | C22 | 1.506934 |
| C6 | H8 | 1.104869 |
| Ag9 | P10 | 2.383999 |
| P10 | H34 | 1.417577 |
| P10 | H33 | 1.418122 |
| P10 | H35 | 1.417190 |
| C11 | C12 | 1.408395 |
| C11 | C13 | 1.401280 |
| C12 | C14 | 1.389246 |
| C12 | H15 | 1.092198 |
| C13 | H17 | 1.089539 |
| C13 | C16 | 1.392302 |
| C14 | C18 | 1.395753 |
| C14 | H19 | 1.094006 |
| C16 | C18 | 1.393530 |
| C16 | H20 | 1.092693 |
| C18 | H21 | 1.092033 |
| C22 | C24 | 1.397583 |
| C22 | C23 | 1.402045 |
| C23 | H26 | 1.092607 |
| C23 | C25 | 1.391790 |
| C24 | H28 | 1.094149 |
| C24 | C27 | 1.395296 |
| C25 | H30 | 1.093465 |
| C25 | C29 | 1.397054 |
| C27 | H31 | 1.093021 |
| C27 | C29 | 1.394221 |
| C29 | H32 | 1.092986 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1231.37587776 | Eh |
| Nuclear Repulsion | 1708.52778136 | Eh |
| Electronic Energy | -2939.90365912 | Eh |
| One Electron Energy | -5137.51275293 | Eh |
| Two Electron Energy | 2197.60909382 | Eh |
| Potential Energy | -2363.30762948 | Eh |
| Kinetic Energy | 1131.93175172 | Eh |
| Virial Ratio | 2.08785346 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.12363 | -25.71566 | -2.59203 |
| y | -67.88254 | 68.69289 | 0.81035 |
| z | -49.75079 | 50.40965 | 0.65886 |
| μ [Debye] | 7.10311 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1231.37587776 | Eh |
| Dispersion correction | -0.04606835 | Eh |
| Final Single Point Energy | -1231.44241876 | Eh |
| Nuclear Repulsion | 1708.52778136 | Eh |
| Zero point vibrational energy | 0.2613695 | Eh |
| Total enthalpy | -1231.14116053 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03118416 | Eh |
| Rotational entropy | 0.01656681 | Eh |
| Translational entropy | 0.02074754 | Eh |
| Final entropy | 0.0684985 | Eh |
| Final Gibbs free energy | -1231.20965904 | Eh |
Report data
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