GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/ts_optimisation reaction-7-ts-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472318 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C7H18N4NbONa |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.712460 |
| N1 | Na4 | 2.356083 |
| N1 | Nb5 | 1.747674 |
| C2 | O3 | 1.203542 |
| O3 | Na4 | 2.226756 |
| Na4 | Nb5 | 3.075665 |
| Na4 | N6 | 2.497264 |
| Nb5 | N7 | 2.006711 |
| Nb5 | N8 | 1.995217 |
| Nb5 | N6 | 2.091497 |
| N6 | C9 | 1.448568 |
| N6 | C20 | 1.445308 |
| N7 | C12 | 1.441823 |
| N7 | C10 | 1.442093 |
| N8 | C16 | 1.440950 |
| N8 | C11 | 1.445921 |
| C9 | H25 | 1.109424 |
| C9 | H26 | 1.103895 |
| C9 | H24 | 1.112684 |
| C10 | H28 | 1.098206 |
| C10 | H27 | 1.109049 |
| C10 | H29 | 1.108569 |
| C11 | H32 | 1.108199 |
| C11 | H31 | 1.099734 |
| C11 | H30 | 1.108209 |
| C12 | H13 | 1.104664 |
| C12 | H14 | 1.108476 |
| C12 | H15 | 1.108913 |
| C16 | H18 | 1.108355 |
| C16 | H19 | 1.108613 |
| C16 | H17 | 1.104413 |
| C20 | H21 | 1.111069 |
| C20 | H23 | 1.110027 |
| C20 | H22 | 1.101840 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -789.86404428 | Eh |
| Nuclear Repulsion | 1095.57556218 | Eh |
| Electronic Energy | -1885.43960646 | Eh |
| One Electron Energy | -3279.53506056 | Eh |
| Two Electron Energy | 1394.09545410 | Eh |
| Potential Energy | -1534.91273430 | Eh |
| Kinetic Energy | 745.04869001 | Eh |
| Virial Ratio | 2.06015091 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.00145 | 13.16562 | 0.16417 |
| y | -7.25413 | 5.41621 | -1.83792 |
| z | -7.65666 | 5.69542 | -1.96125 |
| μ [Debye] | 6.84466 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -789.86404428 | Eh |
| Dispersion correction | -0.03574357 | Eh |
| Final Single Point Energy | -789.92940669 | Eh |
| Nuclear Repulsion | 1095.57556218 | Eh |
| Zero point vibrational energy | 0.25554046 | Eh |
| Total enthalpy | -789.62608109 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03306796 | Eh |
| Rotational entropy | 0.01542729 | Eh |
| Translational entropy | 0.02037988 | Eh |
| Final entropy | 0.06887513 | Eh |
| Final Gibbs free energy | -789.68987588 | Eh |
Report data
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