GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS reaction-29-nebts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472464 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C8H14Cl2N2Ru |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Ru8 | 2.009339 |
| C1 | N5 | 1.340007 |
| C1 | N2 | 1.335122 |
| N2 | C3 | 1.456746 |
| N2 | C6 | 1.438827 |
| C3 | H15 | 1.099992 |
| C3 | H14 | 1.105245 |
| C3 | C4 | 1.527918 |
| C4 | N5 | 1.454124 |
| C4 | H17 | 1.100345 |
| C4 | H16 | 1.105711 |
| N5 | C7 | 1.437665 |
| C6 | H20 | 1.098837 |
| C6 | H19 | 1.099028 |
| C6 | H18 | 1.103406 |
| C7 | H23 | 1.101179 |
| C7 | H21 | 1.100010 |
| C7 | H22 | 1.104453 |
| Ru8 | C12 | 1.802454 |
| Ru8 | C10 | 2.356414 |
| Ru8 | Cl13 | 2.387514 |
| Ru8 | C9 | 2.164682 |
| Ru8 | Cl11 | 2.373971 |
| C9 | H26 | 1.081261 |
| C9 | C10 | 1.241488 |
| C10 | H27 | 1.077498 |
| C12 | H24 | 1.105472 |
| C12 | H25 | 1.105019 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1436.62103187 | Eh |
| Nuclear Repulsion | 1240.52067892 | Eh |
| Electronic Energy | -2677.14171080 | Eh |
| One Electron Energy | -4476.61665891 | Eh |
| Two Electron Energy | 1799.47494811 | Eh |
| Potential Energy | -2805.96259891 | Eh |
| Kinetic Energy | 1369.34156704 | Eh |
| Virial Ratio | 2.04913271 |
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.54113 | 4.48047 | -0.06066 |
| y | 11.75939 | -11.46181 | 0.29758 |
| z | -62.89998 | 61.26276 | -1.63722 |
| μ [Debye] | 4.23247 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1436.62103187 | Eh |
| Dispersion correction | -0.03481723 | Eh |
| Final Single Point Energy | -1436.66457359 | Eh |
| Nuclear Repulsion | 1240.52067892 | Eh |
Report data
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