GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-7-nebtsh-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501323 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C7H18N4NbONa |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.711736 |
| N1 | Na4 | 2.356263 |
| N1 | Nb5 | 1.747813 |
| C2 | O3 | 1.203563 |
| O3 | Na4 | 2.226975 |
| Na4 | Nb5 | 3.075995 |
| Na4 | N6 | 2.496661 |
| Nb5 | N7 | 2.006656 |
| Nb5 | N8 | 1.995137 |
| Nb5 | N6 | 2.091634 |
| N6 | C9 | 1.448610 |
| N6 | C20 | 1.445341 |
| N7 | C12 | 1.441832 |
| N7 | C10 | 1.442094 |
| N8 | C16 | 1.440953 |
| N8 | C11 | 1.445948 |
| C9 | H25 | 1.109432 |
| C9 | H26 | 1.103908 |
| C9 | H24 | 1.112639 |
| C10 | H28 | 1.098206 |
| C10 | H27 | 1.109040 |
| C10 | H29 | 1.108566 |
| C11 | H32 | 1.108193 |
| C11 | H31 | 1.099766 |
| C11 | H30 | 1.108199 |
| C12 | H13 | 1.104665 |
| C12 | H14 | 1.108476 |
| C12 | H15 | 1.108905 |
| C16 | H18 | 1.108350 |
| C16 | H19 | 1.108605 |
| C16 | H17 | 1.104397 |
| C20 | H21 | 1.111093 |
| C20 | H23 | 1.110013 |
| C20 | H22 | 1.101836 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -789.88752702 | Eh |
| Nuclear Repulsion | 1089.31341220 | Eh |
| Electronic Energy | -1879.20093922 | Eh |
| One Electron Energy | -3267.31507649 | Eh |
| Two Electron Energy | 1388.11413727 | Eh |
| Potential Energy | -1535.28382342 | Eh |
| Kinetic Energy | 745.39629641 | Eh |
| Virial Ratio | 2.05968802 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.03277 | 13.20502 | 0.17225 |
| y | -7.21448 | 5.37896 | -1.83552 |
| z | -7.75111 | 5.78857 | -1.96254 |
| μ [Debye] | 6.84419 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -789.88752702 | Eh |
| Dispersion correction | -0.03575124 | Eh |
| Final Single Point Energy | -789.92940199 | Eh |
| Nuclear Repulsion | 1089.3134122 | Eh |
| Zero point vibrational energy | 0.25493062 | Eh |
| Total enthalpy | -789.6459022 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03261545 | Eh |
| Rotational entropy | 0.01549547 | Eh |
| Translational entropy | 0.02037988 | Eh |
| Final entropy | 0.0684908 | Eh |
| Final Gibbs free energy | -789.714393 | Eh |
Report data
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