GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_uniform_spring reaction-30-nebtsh-noew |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492553 |
| 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 | 2.030166 |
| C1 | C2 | 1.229597 |
| C2 | C11 | 1.427593 |
| N3 | N4 | 1.131546 |
| N4 | N5 | 1.223726 |
| N5 | C6 | 1.465362 |
| C6 | H7 | 1.104270 |
| C6 | C22 | 1.504161 |
| C6 | H8 | 1.103119 |
| Ag9 | P10 | 2.372206 |
| P10 | H33 | 1.418028 |
| P10 | H35 | 1.415418 |
| P10 | H34 | 1.415295 |
| C11 | C12 | 1.407902 |
| C11 | C13 | 1.409594 |
| C12 | C14 | 1.391666 |
| C12 | H15 | 1.092231 |
| C13 | C16 | 1.390592 |
| C13 | H17 | 1.090327 |
| C14 | C18 | 1.395029 |
| C14 | H19 | 1.093032 |
| C16 | H20 | 1.093314 |
| C16 | C18 | 1.394856 |
| C18 | H21 | 1.092768 |
| C22 | C24 | 1.400183 |
| C22 | C23 | 1.397407 |
| C23 | H26 | 1.093858 |
| C23 | C25 | 1.394858 |
| C24 | H28 | 1.094616 |
| C24 | C27 | 1.393983 |
| C25 | H30 | 1.093163 |
| C25 | C29 | 1.395069 |
| C27 | C29 | 1.395212 |
| C27 | H31 | 1.092515 |
| C29 | H32 | 1.092986 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1231.40169244 | Eh |
| Nuclear Repulsion | 1693.71187413 | Eh |
| Electronic Energy | -2925.11356657 | Eh |
| One Electron Energy | -5107.48914088 | Eh |
| Two Electron Energy | 2182.37557431 | Eh |
| Potential Energy | -2363.44654260 | Eh |
| Kinetic Energy | 1132.04485016 | Eh |
| Virial Ratio | 2.08776758 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 49.14224 | -52.45477 | -3.31253 |
| y | -87.02321 | 87.22583 | 0.20262 |
| z | 31.99541 | -32.32432 | -0.32891 |
| μ [Debye] | 8.47685 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1231.40169244 | Eh |
| Dispersion correction | -0.04529346 | Eh |
| Final Single Point Energy | -1231.46494202 | Eh |
| Nuclear Repulsion | 1693.71187413 | Eh |
| Zero point vibrational energy | 0.26193285 | Eh |
| Total enthalpy | -1231.16699886 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02815638 | Eh |
| Rotational entropy | 0.01659034 | Eh |
| Translational entropy | 0.02074754 | Eh |
| Final entropy | 0.06549425 | Eh |
| Final Gibbs free energy | -1231.23249312 | Eh |
Report data
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