GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/DNEB_HEV/reaction_10 reaction-10-dneb-irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472894 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C20H25NOP2Ru |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H14 | 1.093812 |
| C1 | C2 | 1.391805 |
| C1 | C6 | 1.403505 |
| C2 | C3 | 1.414475 |
| C2 | C23 | 1.492622 |
| C3 | C4 | 1.416452 |
| C3 | N21 | 1.370339 |
| C4 | C5 | 1.404060 |
| C4 | C7 | 1.435905 |
| C5 | H15 | 1.092842 |
| C5 | C6 | 1.386570 |
| C6 | H16 | 1.092278 |
| C7 | H17 | 1.094458 |
| C7 | C8 | 1.422918 |
| C8 | C13 | 1.410451 |
| C8 | C9 | 1.421339 |
| C9 | C10 | 1.423894 |
| C9 | N21 | 1.364162 |
| C10 | C26 | 1.494367 |
| C10 | C11 | 1.382966 |
| C11 | C12 | 1.411809 |
| C11 | H18 | 1.093780 |
| C12 | H19 | 1.092171 |
| C12 | C13 | 1.379909 |
| C13 | H20 | 1.092652 |
| N21 | Ru22 | 2.281450 |
| Ru22 | C47 | 1.813108 |
| Ru22 | P30 | 2.232179 |
| Ru22 | H50 | 1.621327 |
| Ru22 | P29 | 2.389269 |
| C23 | P29 | 1.870350 |
| C23 | H24 | 1.101406 |
| C23 | H25 | 1.101039 |
| C26 | H28 | 1.101055 |
| C26 | P30 | 1.869260 |
| C26 | H27 | 1.101094 |
| P29 | C39 | 1.833609 |
| P29 | C43 | 1.835232 |
| P30 | C35 | 1.834348 |
| P30 | C31 | 1.826566 |
| C31 | H33 | 1.100739 |
| C31 | H32 | 1.099543 |
| C31 | H34 | 1.099081 |
| C35 | H37 | 1.099495 |
| C35 | H36 | 1.101375 |
| C35 | H38 | 1.099103 |
| C39 | H41 | 1.099954 |
| C39 | H42 | 1.099045 |
| C39 | H40 | 1.101593 |
| C43 | H46 | 1.098404 |
| C43 | H45 | 1.100984 |
| C43 | H44 | 1.099912 |
| C47 | O48 | 1.160347 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1682.64429471 | Eh |
| Nuclear Repulsion | 2942.99444140 | Eh |
| Electronic Energy | -4625.63873611 | Eh |
| One Electron Energy | -8195.60470394 | Eh |
| Two Electron Energy | 3569.96596783 | Eh |
| Potential Energy | -3292.71246304 | Eh |
| Kinetic Energy | 1610.06816833 | Eh |
| Virial Ratio | 2.04507643 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.44516 | 21.61372 | 0.16857 |
| y | 36.78939 | -37.63450 | -0.84511 |
| z | -53.23619 | 51.86754 | -1.36865 |
| μ [Debye] | 4.11098 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1682.64429471 | Eh |
| Dispersion correction | -0.08728706 | Eh |
| Final Single Point Energy | -1682.73158177 | Eh |
| Nuclear Repulsion | 2942.9944414 | Eh |
Report data
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