GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/NEB_TS_H_ccnv/reaction_10 reaction-10-nebtsh-ccnv-10-irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492607 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C20H25NOP2Ru |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H14 | 1.093804 |
| C1 | C2 | 1.391741 |
| C1 | C6 | 1.403739 |
| C2 | C3 | 1.414500 |
| C2 | C23 | 1.492829 |
| C3 | C4 | 1.416387 |
| C3 | N21 | 1.369883 |
| C4 | C5 | 1.403824 |
| C4 | C7 | 1.436007 |
| C5 | H15 | 1.092966 |
| C5 | C6 | 1.386670 |
| C6 | H16 | 1.092056 |
| C7 | H17 | 1.094596 |
| C7 | C8 | 1.422853 |
| C8 | C13 | 1.410603 |
| C8 | C9 | 1.421345 |
| C9 | C10 | 1.423638 |
| C9 | N21 | 1.364128 |
| C10 | C26 | 1.494431 |
| C10 | C11 | 1.382638 |
| C11 | C12 | 1.411977 |
| C11 | H18 | 1.093796 |
| C12 | H19 | 1.092107 |
| C12 | C13 | 1.379888 |
| C13 | H20 | 1.092812 |
| N21 | Ru22 | 2.282423 |
| Ru22 | C47 | 1.812766 |
| Ru22 | P30 | 2.231801 |
| Ru22 | H50 | 1.622027 |
| Ru22 | P29 | 2.388359 |
| C23 | P29 | 1.870633 |
| C23 | H24 | 1.101620 |
| C23 | H25 | 1.101097 |
| C26 | H28 | 1.100996 |
| C26 | P30 | 1.869313 |
| C26 | H27 | 1.101244 |
| P29 | C39 | 1.833586 |
| P29 | C43 | 1.835185 |
| P30 | C35 | 1.833943 |
| P30 | C31 | 1.826386 |
| C31 | H33 | 1.100633 |
| C31 | H32 | 1.099672 |
| C31 | H34 | 1.099066 |
| C35 | H37 | 1.099404 |
| C35 | H36 | 1.101271 |
| C35 | H38 | 1.099088 |
| C39 | H41 | 1.100015 |
| C39 | H42 | 1.099001 |
| C39 | H40 | 1.101622 |
| C43 | H46 | 1.098280 |
| C43 | H45 | 1.100963 |
| C43 | H44 | 1.099968 |
| C47 | O48 | 1.160344 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1682.64423902 | Eh |
| Nuclear Repulsion | 2944.10726712 | Eh |
| Electronic Energy | -4626.75150614 | Eh |
| One Electron Energy | -8197.82167995 | Eh |
| Two Electron Energy | 3571.07017381 | Eh |
| Potential Energy | -3292.71581444 | Eh |
| Kinetic Energy | 1610.07157541 | Eh |
| Virial Ratio | 2.04507418 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.91312 | 22.07016 | 0.15704 |
| y | 36.27147 | -37.12696 | -0.85548 |
| z | -53.43333 | 52.06137 | -1.37196 |
| μ [Debye] | 4.12898 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1682.64423902 | Eh |
| Dispersion correction | -0.08736068 | Eh |
| Final Single Point Energy | -1682.7315997 | Eh |
| Nuclear Repulsion | 2944.10726712 | Eh |
Report data
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