GENERAL INFO
| Title: | /case_studies/ru_c_h_activation/minima Ru-CH_reactant_SP_freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472828 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C22H24N2O2Ru |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
| Calculation type: | Geometry optimization Minimum |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | C2 | 2.166753 |
| Ru1 | C6 | 2.181373 |
| Ru1 | O33 | 2.081574 |
| Ru1 | C7 | 2.182797 |
| Ru1 | C5 | 2.147829 |
| Ru1 | O14 | 2.099964 |
| Ru1 | C3 | 2.155464 |
| Ru1 | C4 | 2.165503 |
| C2 | C6 | 1.425053 |
| C2 | H8 | 1.091802 |
| C2 | C3 | 1.413418 |
| C3 | C4 | 1.422560 |
| C3 | H9 | 1.092504 |
| C4 | H10 | 1.091566 |
| C4 | C5 | 1.411267 |
| C5 | C7 | 1.426109 |
| C5 | H11 | 1.092254 |
| C6 | H12 | 1.090879 |
| C6 | C7 | 1.407660 |
| C7 | H13 | 1.091218 |
| O14 | C15 | 1.245819 |
| C15 | C29 | 1.487042 |
| C15 | N16 | 1.347232 |
| N16 | H18 | 1.015711 |
| N16 | C17 | 1.403565 |
| C17 | C19 | 1.393170 |
| C17 | C23 | 1.418483 |
| C19 | C20 | 1.396491 |
| C19 | H25 | 1.092539 |
| C20 | H26 | 1.093159 |
| C20 | C21 | 1.399178 |
| C21 | C22 | 1.389933 |
| C21 | H27 | 1.091843 |
| C22 | H28 | 1.092532 |
| C22 | C23 | 1.412257 |
| C23 | H24 | 1.092383 |
| C29 | H31 | 1.097114 |
| C29 | H30 | 1.097907 |
| C29 | H32 | 1.102727 |
| O33 | C34 | 1.255861 |
| C34 | C35 | 1.495913 |
| C34 | N39 | 1.328532 |
| C35 | H37 | 1.101839 |
| C35 | H36 | 1.097672 |
| C35 | H38 | 1.097872 |
| N39 | H41 | 1.015508 |
| N39 | C40 | 1.421743 |
| C40 | C43 | 1.398330 |
| C40 | C42 | 1.398057 |
| C42 | C46 | 1.391049 |
| C42 | H47 | 1.093474 |
| C43 | H48 | 1.088164 |
| C43 | C44 | 1.393419 |
| C44 | C45 | 1.394423 |
| C44 | H49 | 1.092770 |
| C45 | C46 | 1.394124 |
| C45 | H50 | 1.091881 |
| C46 | H51 | 1.091792 |
Solvation input
| CPCM Dielectric | -0.23778996Eh |
Parameters: |
|
| Epsilon | 10.1250 |
| Refrac | 1.4448 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| C | 1.8500 |
| H | 1.2000 |
| O | 2.1140 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1206.55986057 | Eh |
| Nuclear Repulsion | 2804.77384114 | Eh |
| Electronic Energy | -4011.33370171 | Eh |
| One Electron Energy | -7204.50571753 | Eh |
| Two Electron Energy | 3193.17201582 | Eh |
| Potential Energy | -2346.28396359 | Eh |
| Kinetic Energy | 1139.72410302 | Eh |
| Virial Ratio | 2.05864205 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.37781 | 17.55107 | 1.17326 |
| y | 32.86885 | -34.59913 | -1.73027 |
| z | -82.43261 | 83.37342 | 0.94082 |
| μ [Debye] | 5.82705 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1206.55986057 | Eh |
| Dispersion correction | -0.06622306 | Eh |
| Final Single Point Energy | -1206.62608364 | Eh |
| CPCM Dielectric | -0.23778996 | Eh |
| Nuclear Repulsion | 2804.77384114 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | |
| Charge |
Bond distances
| Atom1 | Atom2 | Distance |
|---|
IR spectrum / Vibrational frequencies
Selected frequency :
Report data
This HTML file
