GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/NEB_TS/reaction_10 reaction-10-refts_reopt_wb97x_d3bj |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472881 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C20H25NOP2Ru |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( wB97X-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H14 | 1.094861 |
| C1 | C2 | 1.390149 |
| C1 | C6 | 1.409377 |
| C2 | C3 | 1.417724 |
| C2 | C23 | 1.503477 |
| C3 | C4 | 1.411822 |
| C3 | N21 | 1.377366 |
| C4 | C5 | 1.407937 |
| C4 | C7 | 1.445754 |
| C5 | H15 | 1.094034 |
| C5 | C6 | 1.386752 |
| C6 | H16 | 1.093147 |
| C7 | H17 | 1.095373 |
| C7 | C8 | 1.427197 |
| C8 | C13 | 1.418470 |
| C8 | C9 | 1.417410 |
| C9 | C10 | 1.430954 |
| C9 | N21 | 1.367247 |
| C10 | C26 | 1.504908 |
| C10 | C11 | 1.377998 |
| C11 | C12 | 1.421622 |
| C11 | H18 | 1.094937 |
| C12 | H19 | 1.093131 |
| C12 | C13 | 1.376985 |
| C13 | H20 | 1.093920 |
| N21 | Ru22 | 2.217351 |
| Ru22 | C47 | 1.824244 |
| Ru22 | P30 | 2.231219 |
| Ru22 | H50 | 1.612947 |
| Ru22 | P29 | 2.370557 |
| C23 | P29 | 1.866004 |
| C23 | H24 | 1.101302 |
| C23 | H25 | 1.101300 |
| C26 | H28 | 1.101218 |
| C26 | P30 | 1.864799 |
| C26 | H27 | 1.100884 |
| P29 | C39 | 1.833586 |
| P29 | C43 | 1.835435 |
| P30 | C35 | 1.833787 |
| P30 | C31 | 1.826640 |
| C31 | H33 | 1.101063 |
| C31 | H32 | 1.100368 |
| C31 | H34 | 1.099446 |
| C35 | H36 | 1.101404 |
| C35 | H38 | 1.099837 |
| C35 | H37 | 1.100200 |
| C39 | H41 | 1.100815 |
| C39 | H42 | 1.099237 |
| C39 | H40 | 1.101995 |
| C43 | H46 | 1.098491 |
| C43 | H45 | 1.101247 |
| C43 | H44 | 1.100743 |
| C47 | O48 | 1.157745 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1684.32367820 | Eh |
| Nuclear Repulsion | 2952.53524208 | Eh |
| Electronic Energy | -4636.85892029 | Eh |
| One Electron Energy | -8214.05576615 | Eh |
| Two Electron Energy | 3577.19684587 | Eh |
| Potential Energy | -3294.46930021 | Eh |
| Kinetic Energy | 1610.14562201 | Eh |
| Virial Ratio | 2.04606916 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.36313 | 22.46966 | 0.10652 |
| y | 32.18969 | -33.00777 | -0.81808 |
| z | -51.59003 | 50.29564 | -1.29440 |
| μ [Debye] | 3.90152 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1684.3236782 | Eh |
| Dispersion correction | -0.1858509 | Eh |
| Final Single Point Energy | -1684.50999403 | Eh |
| Nuclear Repulsion | 2952.53524208 | Eh |
| Zero point vibrational energy | 0.40013718 | Eh |
| Total enthalpy | -1684.08261212 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0374207 | Eh |
| Rotational entropy | 0.01668509 | Eh |
| Translational entropy | 0.02102775 | Eh |
| Final entropy | 0.07513354 | Eh |
| Final Gibbs free energy | -1684.1582873 | Eh |
Report data
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