GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-11-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472396 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C12H21N2O2PRu |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H16 | 1.107103 |
| C1 | H17 | 1.102546 |
| C1 | N39 | 1.471544 |
| C1 | C2 | 1.498892 |
| C2 | N3 | 1.337741 |
| C2 | C7 | 1.390900 |
| N3 | C4 | 1.342649 |
| N3 | Ru34 | 2.094835 |
| C4 | C5 | 1.396079 |
| C4 | C8 | 1.496863 |
| C5 | C6 | 1.391895 |
| C5 | H11 | 1.091232 |
| C6 | H12 | 1.092449 |
| C6 | C7 | 1.393791 |
| C7 | H10 | 1.091273 |
| C8 | P9 | 1.861545 |
| C8 | H15 | 1.100474 |
| C8 | H38 | 1.104516 |
| P9 | Ru34 | 2.216322 |
| P9 | C18 | 1.827362 |
| P9 | C19 | 1.822114 |
| C13 | H31 | 1.097502 |
| C13 | H29 | 1.107712 |
| C13 | N39 | 1.462062 |
| C13 | H30 | 1.097099 |
| C14 | H27 | 1.100517 |
| C14 | N39 | 1.466537 |
| C14 | H26 | 1.106702 |
| C14 | H28 | 1.097694 |
| C18 | H21 | 1.101066 |
| C18 | H22 | 1.099144 |
| C18 | H20 | 1.099916 |
| C19 | H25 | 1.100408 |
| C19 | H24 | 1.099389 |
| C19 | H23 | 1.099618 |
| C32 | O33 | 1.161496 |
| C32 | Ru34 | 1.824524 |
| Ru34 | H35 | 1.627520 |
| Ru34 | O36 | 2.150569 |
| Ru34 | N39 | 2.234931 |
| O36 | H37 | 0.962131 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1164.60447430 | Eh |
| Nuclear Repulsion | 1827.23348714 | Eh |
| Electronic Energy | -2991.83796143 | Eh |
| One Electron Energy | -5263.85445881 | Eh |
| Two Electron Energy | 2272.01649737 | Eh |
| Potential Energy | -2259.95336717 | Eh |
| Kinetic Energy | 1095.34889287 | Eh |
| Virial Ratio | 2.06322696 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.48705 | 36.78680 | -1.70025 |
| y | -37.91034 | 36.70943 | -1.20091 |
| z | 9.98427 | -10.19175 | -0.20748 |
| μ [Debye] | 5.31721 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1164.6044743 | Eh |
| Dispersion correction | -0.05389774 | Eh |
| Final Single Point Energy | -1164.66141601 | Eh |
| Nuclear Repulsion | 1827.23348714 | Eh |
| Zero point vibrational energy | 0.31953834 | Eh |
| Total enthalpy | -1164.32040298 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03028589 | Eh |
| Rotational entropy | 0.01587541 | Eh |
| Translational entropy | 0.02067495 | Eh |
| Final entropy | 0.06683625 | Eh |
| Final Gibbs free energy | -1164.38723923 | Eh |
Report data
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