GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/irc_run reaction-7-irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472349 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C7H18N4NbONa |
| Calculation type: | Geometry optimization |
| 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 | -789.89366312 | Eh |
| Nuclear Repulsion | 1108.73566470 | Eh |
| Electronic Energy | -1898.62932782 | Eh |
| One Electron Energy | -3305.62657875 | Eh |
| Two Electron Energy | 1406.99725093 | Eh |
| Potential Energy | -1535.28757004 | Eh |
| Kinetic Energy | 745.39390692 | Eh |
| Virial Ratio | 2.05969965 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.00145 | 13.16563 | 0.16418 |
| y | -7.25413 | 5.41619 | -1.83794 |
| z | -7.65666 | 5.69545 | -1.96122 |
| μ [Debye] | 6.84465 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -789.89366312 | Eh |
| Dispersion correction | -0.03574357 | Eh |
| Final Single Point Energy | -789.92940668 | Eh |
| Nuclear Repulsion | 1108.7356647 | Eh |
Report data
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