GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-11-gsm-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472638 |
| 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 | 1.101841 |
| C1 | H16 | 1.106482 |
| C1 | N39 | 1.477583 |
| C1 | C2 | 1.500572 |
| C2 | N3 | 1.334766 |
| C2 | C7 | 1.388583 |
| N3 | C4 | 1.353804 |
| N3 | Ru34 | 2.097860 |
| C4 | C5 | 1.407517 |
| C4 | C8 | 1.456806 |
| C5 | C6 | 1.387154 |
| C5 | H11 | 1.091000 |
| C6 | H12 | 1.093012 |
| C6 | C7 | 1.400349 |
| C7 | H10 | 1.090771 |
| C8 | H38 | 1.341949 |
| C8 | P9 | 1.824050 |
| C8 | H15 | 1.097300 |
| P9 | C19 | 1.826208 |
| P9 | C18 | 1.828002 |
| P9 | Ru34 | 2.245225 |
| C13 | H31 | 1.097215 |
| C13 | N39 | 1.462028 |
| C13 | H29 | 1.107550 |
| C13 | H30 | 1.097268 |
| C14 | H27 | 1.097105 |
| C14 | N39 | 1.465257 |
| C14 | H26 | 1.107081 |
| C14 | H28 | 1.097192 |
| C18 | H21 | 1.100713 |
| C18 | H22 | 1.098796 |
| C18 | H20 | 1.100453 |
| C19 | H25 | 1.100641 |
| C19 | H24 | 1.098416 |
| C19 | H23 | 1.099553 |
| C32 | O33 | 1.160789 |
| C32 | Ru34 | 1.826578 |
| Ru34 | H35 | 1.597053 |
| Ru34 | O36 | 2.249377 |
| Ru34 | N39 | 2.228052 |
| O36 | H38 | 1.326880 |
| O36 | H37 | 0.962644 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1164.59648779 | Eh |
| Nuclear Repulsion | 1828.16125831 | Eh |
| Electronic Energy | -2992.75774610 | Eh |
| One Electron Energy | -5265.65725556 | Eh |
| Two Electron Energy | 2272.89950946 | Eh |
| Potential Energy | -2259.96149090 | Eh |
| Kinetic Energy | 1095.36500310 | Eh |
| Virial Ratio | 2.06320403 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.51916 | 38.26711 | -1.25205 |
| y | -39.37060 | 38.73466 | -0.63594 |
| z | 8.09394 | -8.14576 | -0.05182 |
| μ [Debye] | 3.57186 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1164.59648779 | Eh |
| Dispersion correction | -0.05416099 | Eh |
| Final Single Point Energy | -1164.65064879 | Eh |
| Nuclear Repulsion | 1828.16125831 | Eh |
| Zero point vibrational energy | 0.31594251 | Eh |
| Total enthalpy | -1164.31394338 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02885971 | Eh |
| Rotational entropy | 0.01587006 | Eh |
| Translational entropy | 0.02067495 | Eh |
| Final entropy | 0.06540472 | Eh |
| Final Gibbs free energy | -1164.3793481 | Eh |
Report data
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