GENERAL INFO
| Title: | /case_studies/ru_c_h_activation/IDPP_TS_H Ru-CH_idpptsh_irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472858 |
| 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 | C2 | 2.258427 |
| Ru1 | C23 | 2.127506 |
| Ru1 | C6 | 2.173371 |
| Ru1 | C5 | 2.143505 |
| Ru1 | C7 | 2.180826 |
| Ru1 | O14 | 2.063560 |
| Ru1 | C3 | 2.224842 |
| Ru1 | C4 | 2.129447 |
| C2 | H8 | 1.091832 |
| C2 | C6 | 1.428072 |
| C2 | C3 | 1.399178 |
| C3 | C4 | 1.430898 |
| C3 | H9 | 1.092433 |
| C4 | H10 | 1.091762 |
| C4 | C5 | 1.418390 |
| C5 | H11 | 1.091765 |
| C5 | C7 | 1.419286 |
| C6 | C7 | 1.413406 |
| C6 | H12 | 1.092862 |
| C7 | H13 | 1.090574 |
| O14 | C15 | 1.252341 |
| C15 | N16 | 1.334541 |
| C15 | C29 | 1.490772 |
| N16 | H18 | 1.015129 |
| N16 | C17 | 1.405255 |
| C17 | C19 | 1.398189 |
| C17 | C23 | 1.416512 |
| C19 | H25 | 1.093283 |
| C19 | C20 | 1.388946 |
| C20 | C21 | 1.396384 |
| C20 | H26 | 1.092638 |
| C21 | H27 | 1.091624 |
| C21 | C22 | 1.388143 |
| C22 | C23 | 1.415415 |
| C22 | H28 | 1.093137 |
| H24 | O33 | 1.164334 |
| C29 | H32 | 1.098299 |
| C29 | H31 | 1.095987 |
| C29 | H30 | 1.101626 |
| O33 | C34 | 1.287848 |
| C34 | C35 | 1.482017 |
| C34 | N39 | 1.311058 |
| C35 | H36 | 1.100369 |
| C35 | H38 | 1.096915 |
| C35 | H37 | 1.101168 |
| N39 | H41 | 1.018646 |
| N39 | C40 | 1.431411 |
| C40 | C43 | 1.395749 |
| C40 | C42 | 1.396008 |
| C42 | H47 | 1.091736 |
| C42 | C46 | 1.391792 |
| C43 | H48 | 1.093147 |
| C43 | C44 | 1.392876 |
| C44 | H49 | 1.092656 |
| C44 | C45 | 1.394836 |
| C45 | H50 | 1.092172 |
| C45 | C46 | 1.394830 |
| C46 | H51 | 1.091587 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1205.07725108 | Eh |
| Nuclear Repulsion | 2886.56595014 | Eh |
| Electronic Energy | -4091.64320121 | Eh |
| One Electron Energy | -7365.70268004 | Eh |
| Two Electron Energy | 3274.05947883 | Eh |
| Potential Energy | -2338.14277375 | Eh |
| Kinetic Energy | 1133.06552267 | Eh |
| Virial Ratio | 2.06355478 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.51088 | 25.57478 | -0.93610 |
| y | 35.46850 | -34.17233 | 1.29617 |
| z | -106.07624 | 106.07629 | 0.00005 |
| μ [Debye] | 4.06397 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1205.07725108 | Eh |
| Dispersion correction | -0.07408804 | Eh |
| Final Single Point Energy | -1205.15133912 | Eh |
| Nuclear Repulsion | 2886.56595014 | Eh |
Report data
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