GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/IDPP_TS_H_freq reaction-11-idpptsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472698 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C12H21N2O2PRu |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H17 | 1.101829 |
| C1 | H16 | 1.106496 |
| C1 | N39 | 1.477541 |
| C1 | C2 | 1.500604 |
| C2 | N3 | 1.334775 |
| C2 | C7 | 1.388592 |
| N3 | C4 | 1.353844 |
| N3 | Ru34 | 2.097945 |
| C4 | C5 | 1.407513 |
| C4 | C8 | 1.456898 |
| C5 | C6 | 1.387174 |
| C5 | H11 | 1.090998 |
| C6 | H12 | 1.093012 |
| C6 | C7 | 1.400359 |
| C7 | H10 | 1.090744 |
| C8 | H38 | 1.341619 |
| C8 | P9 | 1.824144 |
| C8 | H15 | 1.097236 |
| P9 | C19 | 1.826116 |
| P9 | C18 | 1.828085 |
| P9 | Ru34 | 2.245088 |
| C13 | H31 | 1.097184 |
| C13 | N39 | 1.462040 |
| C13 | H29 | 1.107580 |
| C13 | H30 | 1.097244 |
| C14 | H27 | 1.097113 |
| C14 | N39 | 1.465224 |
| C14 | H26 | 1.107087 |
| C14 | H28 | 1.097193 |
| C18 | H21 | 1.100707 |
| C18 | H22 | 1.098817 |
| C18 | H20 | 1.100349 |
| C19 | H25 | 1.100634 |
| C19 | H24 | 1.098402 |
| C19 | H23 | 1.099589 |
| C32 | O33 | 1.160781 |
| C32 | Ru34 | 1.826546 |
| Ru34 | H35 | 1.597139 |
| Ru34 | O36 | 2.249146 |
| Ru34 | N39 | 2.228093 |
| O36 | H38 | 1.326922 |
| O36 | H37 | 0.962666 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1164.59648416 | Eh |
| Nuclear Repulsion | 1828.20273513 | Eh |
| Electronic Energy | -2992.79921928 | Eh |
| One Electron Energy | -5265.73914683 | Eh |
| Two Electron Energy | 2272.93992755 | Eh |
| Potential Energy | -2259.96181866 | Eh |
| Kinetic Energy | 1095.36533451 | Eh |
| Virial Ratio | 2.06320371 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.55112 | 38.29902 | -1.25211 |
| y | -39.37662 | 38.73842 | -0.63819 |
| z | 8.08590 | -8.14109 | -0.05519 |
| μ [Debye] | 3.57492 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1164.59648416 | Eh |
| Dispersion correction | -0.05416439 | Eh |
| Final Single Point Energy | -1164.65064855 | Eh |
| Nuclear Repulsion | 1828.20273513 | Eh |
| Zero point vibrational energy | 0.31594185 | Eh |
| Total enthalpy | -1164.3139421 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02886491 | Eh |
| Rotational entropy | 0.01586995 | Eh |
| Translational entropy | 0.02067495 | Eh |
| Final entropy | 0.06540981 | Eh |
| Final Gibbs free energy | -1164.37935191 | Eh |
Report data
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