GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-10-nebtsh-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501326 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C20H25NOP2Ru |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H14 | 1.093803 |
| C1 | C2 | 1.391739 |
| C1 | C6 | 1.403730 |
| C2 | C3 | 1.414512 |
| C2 | C23 | 1.492820 |
| C3 | C4 | 1.416382 |
| C3 | N21 | 1.369893 |
| C4 | C5 | 1.403823 |
| C4 | C7 | 1.436020 |
| C5 | H15 | 1.092966 |
| C5 | C6 | 1.386670 |
| C6 | H16 | 1.092056 |
| C7 | H17 | 1.094595 |
| C7 | C8 | 1.422870 |
| C8 | C13 | 1.410595 |
| C8 | C9 | 1.421342 |
| C9 | C10 | 1.423637 |
| C9 | N21 | 1.364148 |
| C10 | C26 | 1.494433 |
| C10 | C11 | 1.382642 |
| C11 | C12 | 1.411974 |
| C11 | H18 | 1.093796 |
| C12 | H19 | 1.092106 |
| C12 | C13 | 1.379892 |
| C13 | H20 | 1.092812 |
| N21 | Ru22 | 2.282469 |
| Ru22 | C47 | 1.812757 |
| Ru22 | P30 | 2.231795 |
| Ru22 | H50 | 1.621983 |
| Ru22 | P29 | 2.388383 |
| C23 | P29 | 1.870649 |
| C23 | H24 | 1.101619 |
| C23 | H25 | 1.101096 |
| C26 | H28 | 1.100996 |
| C26 | P30 | 1.869308 |
| C26 | H27 | 1.101244 |
| P29 | C39 | 1.833591 |
| P29 | C43 | 1.835192 |
| P30 | C35 | 1.833933 |
| P30 | C31 | 1.826386 |
| C31 | H33 | 1.100632 |
| C31 | H32 | 1.099673 |
| C31 | H34 | 1.099065 |
| C35 | H37 | 1.099405 |
| C35 | H36 | 1.101271 |
| C35 | H38 | 1.099088 |
| C39 | H41 | 1.100015 |
| C39 | H42 | 1.098998 |
| C39 | H40 | 1.101623 |
| C43 | H46 | 1.098279 |
| C43 | H45 | 1.100964 |
| C43 | H44 | 1.099968 |
| C47 | O48 | 1.160343 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1682.64316013 | Eh |
| Nuclear Repulsion | 2932.30103741 | Eh |
| Electronic Energy | -4614.94419754 | Eh |
| One Electron Energy | -8174.20869368 | Eh |
| Two Electron Energy | 3559.26449614 | Eh |
| Potential Energy | -3292.70058576 | Eh |
| Kinetic Energy | 1610.05742563 | Eh |
| Virial Ratio | 2.04508270 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.02871 | 22.18439 | 0.15568 |
| y | 36.26673 | -37.12171 | -0.85499 |
| z | -53.38218 | 52.00987 | -1.37231 |
| μ [Debye] | 4.12874 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1682.64316013 | Eh |
| Dispersion correction | -0.08736118 | Eh |
| Final Single Point Energy | -1682.73159842 | Eh |
| Nuclear Repulsion | 2932.30103741 | Eh |
| Zero point vibrational energy | 0.40059485 | Eh |
| Total enthalpy | -1682.30312235 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03805423 | Eh |
| Rotational entropy | 0.0167231 | Eh |
| Translational entropy | 0.02102775 | Eh |
| Final entropy | 0.07580509 | Eh |
| Final Gibbs free energy | -1682.37892744 | Eh |
Report data
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