GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/NEB_TS/reaction_10 reaction-10-refts_reopt_wb97x_nodisp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472883 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C20H25NOP2Ru |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( wB97X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H14 | 1.095253 |
| C1 | C2 | 1.388581 |
| C1 | C6 | 1.406838 |
| C2 | C3 | 1.416771 |
| C2 | C23 | 1.500766 |
| C3 | C4 | 1.410060 |
| C3 | N21 | 1.375195 |
| C4 | C5 | 1.405572 |
| C4 | C7 | 1.443465 |
| C5 | H15 | 1.094188 |
| C5 | C6 | 1.384299 |
| C6 | H16 | 1.093006 |
| C7 | H17 | 1.096085 |
| C7 | C8 | 1.427325 |
| C8 | C13 | 1.414893 |
| C8 | C9 | 1.415044 |
| C9 | C10 | 1.428815 |
| C9 | N21 | 1.365728 |
| C10 | C26 | 1.503186 |
| C10 | C11 | 1.377935 |
| C11 | C12 | 1.417537 |
| C11 | H18 | 1.095290 |
| C12 | H19 | 1.092980 |
| C12 | C13 | 1.375845 |
| C13 | H20 | 1.094097 |
| N21 | Ru22 | 2.237352 |
| Ru22 | C47 | 1.826028 |
| Ru22 | P30 | 2.261490 |
| Ru22 | H50 | 1.609339 |
| Ru22 | P29 | 2.429038 |
| C23 | P29 | 1.866650 |
| C23 | H24 | 1.102047 |
| C23 | H25 | 1.102046 |
| C26 | H28 | 1.101978 |
| C26 | P30 | 1.867396 |
| C26 | H27 | 1.101680 |
| P29 | C39 | 1.833902 |
| P29 | C43 | 1.835870 |
| P30 | C35 | 1.834954 |
| P30 | C31 | 1.827404 |
| C31 | H33 | 1.100989 |
| C31 | H32 | 1.100405 |
| C31 | H34 | 1.099655 |
| C35 | H36 | 1.101442 |
| C35 | H38 | 1.100272 |
| C35 | H37 | 1.100442 |
| C39 | H41 | 1.100660 |
| C39 | H42 | 1.099874 |
| C39 | H40 | 1.101981 |
| C43 | H46 | 1.099365 |
| C43 | H45 | 1.101299 |
| C43 | H44 | 1.100655 |
| C47 | O48 | 1.156790 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1683.70334352 | Eh |
| Nuclear Repulsion | 2952.53524208 | Eh |
| Electronic Energy | -4636.23858561 | Eh |
| One Electron Energy | -8214.37484230 | Eh |
| Two Electron Energy | 3578.13625669 | Eh |
| Potential Energy | -3293.87097130 | Eh |
| Kinetic Energy | 1610.16762778 | Eh |
| Virial Ratio | 2.04566960 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.24688 | 22.37917 | 0.13228 |
| y | 33.67721 | -34.56150 | -0.88429 |
| z | -53.74199 | 52.42690 | -1.31508 |
| μ [Debye] | 4.04211 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1683.70334352 | Eh |
| Final Single Point Energy | -1683.70502623 | Eh |
| Nuclear Repulsion | 2952.53524208 | Eh |
| Zero point vibrational energy | 0.39895118 | Eh |
| Total enthalpy | -1683.27820337 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03794816 | Eh |
| Rotational entropy | 0.01670613 | Eh |
| Translational entropy | 0.02102775 | Eh |
| Final entropy | 0.07568204 | Eh |
| Final Gibbs free energy | -1683.35383134 | Eh |
Report data
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