GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/ts_optimisation reaction-10-ts-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472321 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C20H25NOP2Ru |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H14 | 1.093786 |
| C1 | C2 | 1.393690 |
| C1 | C6 | 1.401849 |
| C2 | C3 | 1.411825 |
| C2 | C23 | 1.492922 |
| C3 | C4 | 1.415054 |
| C3 | N21 | 1.373814 |
| C4 | C5 | 1.401962 |
| C4 | C7 | 1.440757 |
| C5 | H15 | 1.092969 |
| C5 | C6 | 1.388741 |
| C6 | H16 | 1.092070 |
| C7 | H17 | 1.094641 |
| C7 | C8 | 1.425550 |
| C8 | C13 | 1.409444 |
| C8 | C9 | 1.421162 |
| C9 | C10 | 1.422170 |
| C9 | N21 | 1.366268 |
| C10 | C26 | 1.494330 |
| C10 | C11 | 1.383562 |
| C11 | C12 | 1.411059 |
| C11 | H18 | 1.093817 |
| C12 | H19 | 1.092107 |
| C12 | C13 | 1.380925 |
| C13 | H20 | 1.092838 |
| N21 | Ru22 | 2.197609 |
| Ru22 | C47 | 1.819525 |
| Ru22 | P30 | 2.232608 |
| Ru22 | H50 | 1.612386 |
| Ru22 | P29 | 2.386197 |
| C23 | P29 | 1.870207 |
| C23 | H24 | 1.101770 |
| C23 | H25 | 1.101060 |
| C26 | H28 | 1.100969 |
| C26 | P30 | 1.868502 |
| C26 | H27 | 1.101430 |
| P29 | C39 | 1.833578 |
| P29 | C43 | 1.835137 |
| P30 | C35 | 1.833888 |
| P30 | C31 | 1.825904 |
| C31 | H33 | 1.100678 |
| C31 | H32 | 1.099658 |
| C31 | H34 | 1.099101 |
| C35 | H37 | 1.099388 |
| C35 | H36 | 1.101338 |
| C35 | H38 | 1.099011 |
| C39 | H41 | 1.100040 |
| C39 | H42 | 1.099052 |
| C39 | H40 | 1.101625 |
| C43 | H46 | 1.098279 |
| C43 | H45 | 1.100963 |
| C43 | H44 | 1.099966 |
| C47 | O48 | 1.159566 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1682.64367236 | Eh |
| Nuclear Repulsion | 2934.65716596 | Eh |
| Electronic Energy | -4617.30083832 | Eh |
| One Electron Energy | -8179.10847414 | Eh |
| Two Electron Energy | 3561.80763582 | Eh |
| Potential Energy | -3292.04153645 | Eh |
| Kinetic Energy | 1609.39786409 | Eh |
| Virial Ratio | 2.04551131 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.71903 | 20.91931 | 0.20028 |
| y | 34.20979 | -35.11103 | -0.90124 |
| z | -51.49080 | 50.18701 | -1.30379 |
| μ [Debye] | 4.06070 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1682.64367236 | Eh |
| Dispersion correction | -0.0839692 | Eh |
| Final Single Point Energy | -1682.73000367 | Eh |
| Nuclear Repulsion | 2934.65716596 | Eh |
| Zero point vibrational energy | 0.39627818 | Eh |
| Total enthalpy | -1682.30722183 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03823842 | Eh |
| Rotational entropy | 0.01669133 | Eh |
| Translational entropy | 0.02102775 | Eh |
| Final entropy | 0.0759575 | Eh |
| Final Gibbs free energy | -1682.38125153 | Eh |
Report data
This HTML file
