GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS reaction-10-nebts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472445 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C20H25NOP2Ru |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H14 | 1.093802 |
| C1 | C2 | 1.391767 |
| C1 | C6 | 1.403702 |
| C2 | C3 | 1.414458 |
| C2 | C23 | 1.492800 |
| C3 | C4 | 1.416371 |
| C3 | N21 | 1.369977 |
| C4 | C5 | 1.403817 |
| C4 | C7 | 1.436026 |
| C5 | H15 | 1.092969 |
| C5 | C6 | 1.386684 |
| C6 | H16 | 1.092056 |
| C7 | H17 | 1.094595 |
| C7 | C8 | 1.422864 |
| C8 | C13 | 1.410605 |
| C8 | C9 | 1.421309 |
| C9 | C10 | 1.423566 |
| C9 | N21 | 1.364226 |
| C10 | C26 | 1.494413 |
| C10 | C11 | 1.382683 |
| C11 | C12 | 1.411936 |
| C11 | H18 | 1.093793 |
| C12 | H19 | 1.092108 |
| C12 | C13 | 1.379904 |
| C13 | H20 | 1.092813 |
| N21 | Ru22 | 2.281388 |
| Ru22 | C47 | 1.813007 |
| Ru22 | P30 | 2.231541 |
| Ru22 | H50 | 1.622003 |
| Ru22 | P29 | 2.388134 |
| C23 | P29 | 1.870564 |
| C23 | H24 | 1.101627 |
| C23 | H25 | 1.101095 |
| C26 | H28 | 1.100994 |
| C26 | P30 | 1.869233 |
| C26 | H27 | 1.101249 |
| P29 | C39 | 1.833603 |
| P29 | C43 | 1.835203 |
| P30 | C35 | 1.833964 |
| P30 | C31 | 1.826382 |
| C31 | H33 | 1.100630 |
| C31 | H32 | 1.099672 |
| C31 | H34 | 1.099067 |
| C35 | H37 | 1.099398 |
| C35 | H36 | 1.101272 |
| C35 | H38 | 1.099090 |
| C39 | H41 | 1.100009 |
| C39 | H42 | 1.099011 |
| C39 | H40 | 1.101622 |
| C43 | H46 | 1.098288 |
| C43 | H45 | 1.100958 |
| C43 | H44 | 1.099961 |
| C47 | O48 | 1.160361 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1682.64273048 | Eh |
| Nuclear Repulsion | 2931.96031503 | Eh |
| Electronic Energy | -4614.60304551 | Eh |
| One Electron Energy | -8173.50348251 | Eh |
| Two Electron Energy | 3558.90043700 | Eh |
| Potential Energy | -3292.72395584 | Eh |
| Kinetic Energy | 1610.08122537 | Eh |
| Virial Ratio | 2.04506698 |
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.95917 | 22.11500 | 0.15583 |
| y | 36.26823 | -37.12420 | -0.85597 |
| z | -53.42745 | 52.05508 | -1.37237 |
| μ [Debye] | 4.13022 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1682.64273048 | Eh |
| Dispersion correction | -0.08736442 | Eh |
| Final Single Point Energy | -1682.73159661 | Eh |
| Nuclear Repulsion | 2931.96031503 | Eh |
Report data
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