GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-7-nebtsh-4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492575 |
| 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 | 1.711841 |
| N1 | Na4 | 2.355824 |
| N1 | Nb5 | 1.747829 |
| C2 | O3 | 1.203545 |
| O3 | Na4 | 2.227024 |
| Na4 | Nb5 | 3.076103 |
| Na4 | N6 | 2.496963 |
| Nb5 | N7 | 2.006675 |
| Nb5 | N8 | 1.995134 |
| Nb5 | N6 | 2.091609 |
| N6 | C9 | 1.448597 |
| N6 | C20 | 1.445344 |
| N7 | C12 | 1.441832 |
| N7 | C10 | 1.442092 |
| N8 | C16 | 1.440955 |
| N8 | C11 | 1.445950 |
| C9 | H25 | 1.109436 |
| C9 | H26 | 1.103910 |
| C9 | H24 | 1.112640 |
| C10 | H28 | 1.098207 |
| C10 | H27 | 1.109040 |
| C10 | H29 | 1.108568 |
| C11 | H32 | 1.108192 |
| C11 | H31 | 1.099769 |
| C11 | H30 | 1.108199 |
| C12 | H13 | 1.104669 |
| C12 | H14 | 1.108478 |
| C12 | H15 | 1.108906 |
| C16 | H18 | 1.108350 |
| C16 | H19 | 1.108607 |
| C16 | H17 | 1.104398 |
| C20 | H21 | 1.111095 |
| C20 | H23 | 1.110011 |
| C20 | H22 | 1.101836 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -789.88781654 | Eh |
| Nuclear Repulsion | 1088.37038601 | Eh |
| Electronic Energy | -1878.25820255 | Eh |
| One Electron Energy | -3265.44691636 | Eh |
| Two Electron Energy | 1387.18871381 | Eh |
| Potential Energy | -1535.26747609 | Eh |
| Kinetic Energy | 745.37965955 | Eh |
| Virial Ratio | 2.05971206 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.02427 | 13.19779 | 0.17353 |
| y | -7.21201 | 5.37584 | -1.83617 |
| z | -7.75092 | 5.78967 | -1.96125 |
| μ [Debye] | 6.84312 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -789.88781654 | Eh |
| Dispersion correction | -0.03575062 | Eh |
| Final Single Point Energy | -789.92940185 | Eh |
| Nuclear Repulsion | 1088.37038601 | Eh |
| Zero point vibrational energy | 0.25490829 | Eh |
| Total enthalpy | -789.64616827 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0324574 | Eh |
| Rotational entropy | 0.01549928 | Eh |
| Translational entropy | 0.02037988 | Eh |
| Final entropy | 0.06833657 | Eh |
| Final Gibbs free energy | -789.71450483 | Eh |
Report data
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