GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-11-nebtsh-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501327 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C12H21N2O2PRu |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H17 | 1.101830 |
| C1 | H16 | 1.106494 |
| C1 | N39 | 1.477527 |
| C1 | C2 | 1.500579 |
| C2 | N3 | 1.334776 |
| C2 | C7 | 1.388590 |
| N3 | C4 | 1.353806 |
| N3 | Ru34 | 2.097942 |
| C4 | C5 | 1.407513 |
| C4 | C8 | 1.456837 |
| C5 | C6 | 1.387161 |
| C5 | H11 | 1.090998 |
| C6 | H12 | 1.093011 |
| C6 | C7 | 1.400348 |
| C7 | H10 | 1.090744 |
| C8 | H38 | 1.341682 |
| C8 | P9 | 1.824188 |
| C8 | H15 | 1.097233 |
| P9 | C19 | 1.826131 |
| P9 | C18 | 1.828079 |
| P9 | Ru34 | 2.245153 |
| C13 | H31 | 1.097182 |
| C13 | N39 | 1.462044 |
| C13 | H29 | 1.107581 |
| C13 | H30 | 1.097245 |
| C14 | H27 | 1.097118 |
| C14 | N39 | 1.465222 |
| C14 | H26 | 1.107089 |
| C14 | H28 | 1.097194 |
| C18 | H21 | 1.100705 |
| C18 | H22 | 1.098817 |
| C18 | H20 | 1.100349 |
| C19 | H25 | 1.100634 |
| C19 | H24 | 1.098403 |
| C19 | H23 | 1.099589 |
| C32 | O33 | 1.160783 |
| C32 | Ru34 | 1.826531 |
| Ru34 | H35 | 1.597137 |
| Ru34 | O36 | 2.249241 |
| Ru34 | N39 | 2.228082 |
| O36 | H38 | 1.327031 |
| O36 | H37 | 0.962655 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1164.59542541 | Eh |
| Nuclear Repulsion | 1826.98027601 | Eh |
| Electronic Energy | -2991.57570142 | Eh |
| One Electron Energy | -5263.30553207 | Eh |
| Two Electron Energy | 2271.72983065 | Eh |
| Potential Energy | -2259.96464980 | Eh |
| Kinetic Energy | 1095.36922439 | Eh |
| Virial Ratio | 2.06319896 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.55398 | 38.30159 | -1.25239 |
| y | -39.37074 | 38.73348 | -0.63726 |
| z | 8.06418 | -8.11976 | -0.05558 |
| μ [Debye] | 3.57451 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1164.59542541 | Eh |
| Dispersion correction | -0.05416358 | Eh |
| Final Single Point Energy | -1164.65064886 | Eh |
| Nuclear Repulsion | 1826.98027601 | Eh |
| Zero point vibrational energy | 0.31601726 | Eh |
| Total enthalpy | -1164.31270497 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0288663 | Eh |
| Rotational entropy | 0.01587269 | Eh |
| Translational entropy | 0.02067495 | Eh |
| Final entropy | 0.06541394 | Eh |
| Final Gibbs free energy | -1164.37811892 | Eh |
Report data
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