GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-7-nebtsh-ccnv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492514 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C7H18N4NbONa |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.712594 |
| N1 | Na4 | 2.355806 |
| N1 | Nb5 | 1.747785 |
| C2 | O3 | 1.203541 |
| O3 | Na4 | 2.226794 |
| Na4 | Nb5 | 3.075875 |
| Na4 | N6 | 2.497738 |
| Nb5 | N7 | 2.006713 |
| Nb5 | N8 | 1.995173 |
| Nb5 | N6 | 2.091487 |
| N6 | C9 | 1.448572 |
| N6 | C20 | 1.445313 |
| N7 | C12 | 1.441826 |
| N7 | C10 | 1.442085 |
| N8 | C16 | 1.440955 |
| N8 | C11 | 1.445922 |
| C9 | H25 | 1.109424 |
| C9 | H26 | 1.103894 |
| C9 | H24 | 1.112679 |
| C10 | H28 | 1.098209 |
| C10 | H27 | 1.109047 |
| C10 | H29 | 1.108570 |
| C11 | H32 | 1.108199 |
| C11 | H31 | 1.099748 |
| C11 | H30 | 1.108207 |
| C12 | H13 | 1.104666 |
| C12 | H14 | 1.108476 |
| C12 | H15 | 1.108913 |
| C16 | H18 | 1.108354 |
| C16 | H19 | 1.108612 |
| C16 | H17 | 1.104413 |
| C20 | H21 | 1.111071 |
| C20 | H23 | 1.110026 |
| C20 | H22 | 1.101837 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -789.88749841 | Eh |
| Nuclear Repulsion | 1088.22907780 | Eh |
| Electronic Energy | -1878.11657621 | Eh |
| One Electron Energy | -3265.22608418 | Eh |
| Two Electron Energy | 1387.10950796 | Eh |
| Potential Energy | -1535.32359169 | Eh |
| Kinetic Energy | 745.43609328 | Eh |
| Virial Ratio | 2.05963141 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.02631 | 13.19387 | 0.16757 |
| y | -7.23072 | 5.39632 | -1.83440 |
| z | -7.70460 | 5.74038 | -1.96423 |
| μ [Debye] | 6.84461 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -789.88749841 | Eh |
| Dispersion correction | -0.03574855 | Eh |
| Final Single Point Energy | -789.9294042 | Eh |
| Nuclear Repulsion | 1088.2290778 | Eh |
| Zero point vibrational energy | 0.25469779 | Eh |
| Total enthalpy | -789.64585318 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.033822 | Eh |
| Rotational entropy | 0.01549867 | Eh |
| Translational entropy | 0.02037988 | Eh |
| Final entropy | 0.06970056 | Eh |
| Final Gibbs free energy | -789.71555373 | Eh |
Report data
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