GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-11-qci-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472728 |
| 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 | 1.101857 |
| C1 | H16 | 1.106504 |
| C1 | N39 | 1.477509 |
| C1 | C2 | 1.500548 |
| C2 | N3 | 1.334880 |
| C2 | C7 | 1.388418 |
| N3 | C4 | 1.353772 |
| N3 | Ru34 | 2.097157 |
| C4 | C5 | 1.407231 |
| C4 | C8 | 1.457047 |
| C5 | C6 | 1.387366 |
| C5 | H11 | 1.090949 |
| C6 | H12 | 1.092631 |
| C6 | C7 | 1.400596 |
| C7 | H10 | 1.090665 |
| C8 | H38 | 1.341995 |
| C8 | P9 | 1.824382 |
| C8 | H15 | 1.097146 |
| P9 | C19 | 1.826176 |
| P9 | C18 | 1.827958 |
| P9 | Ru34 | 2.245339 |
| C13 | H31 | 1.097164 |
| C13 | N39 | 1.462058 |
| C13 | H29 | 1.107549 |
| C13 | H30 | 1.097228 |
| C14 | H27 | 1.097164 |
| C14 | N39 | 1.465183 |
| C14 | H26 | 1.107098 |
| C14 | H28 | 1.097233 |
| C18 | H21 | 1.100759 |
| C18 | H22 | 1.098755 |
| C18 | H20 | 1.100277 |
| C19 | H25 | 1.100569 |
| C19 | H24 | 1.098279 |
| C19 | H23 | 1.099573 |
| C32 | O33 | 1.160871 |
| C32 | Ru34 | 1.826764 |
| Ru34 | H35 | 1.597171 |
| Ru34 | O36 | 2.249927 |
| Ru34 | N39 | 2.228225 |
| O36 | H38 | 1.326615 |
| O36 | H37 | 0.962712 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1164.59647482 | Eh |
| Nuclear Repulsion | 1828.22299663 | Eh |
| Electronic Energy | -2992.81947145 | Eh |
| One Electron Energy | -5265.77575551 | Eh |
| Two Electron Energy | 2272.95628406 | Eh |
| Potential Energy | -2259.96175833 | Eh |
| Kinetic Energy | 1095.36528351 | Eh |
| Virial Ratio | 2.06320375 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.39240 | 38.14246 | -1.24994 |
| y | -39.44362 | 38.80415 | -0.63946 |
| z | 8.20568 | -8.25806 | -0.05238 |
| μ [Debye] | 3.57120 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1164.59647482 | Eh |
| Dispersion correction | -0.05416814 | Eh |
| Final Single Point Energy | -1164.65064296 | Eh |
| Nuclear Repulsion | 1828.22299663 | Eh |
| Zero point vibrational energy | 0.31594502 | Eh |
| Total enthalpy | -1164.31393166 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02886936 | Eh |
| Rotational entropy | 0.01586989 | Eh |
| Translational entropy | 0.02067495 | Eh |
| Final entropy | 0.0654142 | Eh |
| Final Gibbs free energy | -1164.37934586 | Eh |
Report data
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