GENERAL INFO
| Title: | /case_studies/ru_c_h_activation/DHS_TS_H Ru-CH_dhs_reoptTS_irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472859 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C22H24N2O2Ru |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | C5 | 2.129037 |
| Ru1 | C2 | 2.173252 |
| Ru1 | C7 | 2.145929 |
| Ru1 | C6 | 2.182462 |
| Ru1 | C23 | 2.127361 |
| Ru1 | C3 | 2.257036 |
| Ru1 | O14 | 2.062413 |
| Ru1 | C4 | 2.217040 |
| C2 | C3 | 1.426220 |
| C2 | H8 | 1.092873 |
| C2 | C6 | 1.414587 |
| C3 | H9 | 1.091563 |
| C3 | C4 | 1.400658 |
| C4 | C5 | 1.429465 |
| C4 | H10 | 1.092519 |
| C5 | C7 | 1.419179 |
| C5 | H11 | 1.091648 |
| C6 | H12 | 1.091002 |
| C6 | C7 | 1.417802 |
| C7 | H13 | 1.091978 |
| O14 | C15 | 1.252963 |
| C15 | C29 | 1.491103 |
| C15 | N16 | 1.334065 |
| N16 | H18 | 1.014857 |
| N16 | C17 | 1.405192 |
| C17 | C19 | 1.398494 |
| C17 | C23 | 1.416291 |
| C19 | H25 | 1.093504 |
| C19 | C20 | 1.389086 |
| C20 | H26 | 1.092381 |
| C20 | C21 | 1.396716 |
| C21 | C22 | 1.387971 |
| C21 | H27 | 1.091856 |
| C22 | H28 | 1.093250 |
| C22 | C23 | 1.415387 |
| H24 | O33 | 1.168905 |
| C29 | H30 | 1.101260 |
| C29 | H31 | 1.096892 |
| C29 | H32 | 1.098973 |
| O33 | C34 | 1.287809 |
| C34 | C35 | 1.481590 |
| C34 | N39 | 1.311056 |
| C35 | H36 | 1.101072 |
| C35 | H38 | 1.096557 |
| C35 | H37 | 1.100328 |
| N39 | C40 | 1.431158 |
| N39 | H41 | 1.018777 |
| C40 | C43 | 1.395683 |
| C40 | C42 | 1.396262 |
| C42 | H47 | 1.091883 |
| C42 | C46 | 1.391850 |
| C43 | C44 | 1.392858 |
| C43 | H48 | 1.093171 |
| C44 | H49 | 1.092357 |
| C44 | C45 | 1.395135 |
| C45 | H50 | 1.092183 |
| C45 | C46 | 1.394979 |
| C46 | H51 | 1.091636 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1205.07722035 | Eh |
| Nuclear Repulsion | 2888.34530344 | Eh |
| Electronic Energy | -4093.42252379 | Eh |
| One Electron Energy | -7369.23576092 | Eh |
| Two Electron Energy | 3275.81323713 | Eh |
| Potential Energy | -2338.14069952 | Eh |
| Kinetic Energy | 1133.06347917 | Eh |
| Virial Ratio | 2.06355667 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.20800 | 27.10974 | -1.09826 |
| y | 39.90257 | -38.77784 | 1.12472 |
| z | -103.87660 | 103.92433 | 0.04773 |
| μ [Debye] | 3.99754 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1205.07722035 | Eh |
| Dispersion correction | -0.07422292 | Eh |
| Final Single Point Energy | -1205.15144328 | Eh |
| Nuclear Repulsion | 2888.34530344 | Eh |
Report data
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