GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-11-dneb-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472668 |
| 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 | 1.101665 |
| C1 | H16 | 1.106411 |
| C1 | N39 | 1.477173 |
| C1 | C2 | 1.500367 |
| C2 | N3 | 1.334863 |
| C2 | C7 | 1.388547 |
| N3 | C4 | 1.353780 |
| N3 | Ru34 | 2.097355 |
| C4 | C5 | 1.407502 |
| C4 | C8 | 1.456894 |
| C5 | C6 | 1.387050 |
| C5 | H11 | 1.090951 |
| C6 | H12 | 1.092913 |
| C6 | C7 | 1.400192 |
| C7 | H10 | 1.090680 |
| C8 | H38 | 1.341908 |
| C8 | P9 | 1.824418 |
| C8 | H15 | 1.097179 |
| P9 | C19 | 1.826127 |
| P9 | C18 | 1.827623 |
| P9 | Ru34 | 2.245368 |
| C13 | H31 | 1.097183 |
| C13 | N39 | 1.462195 |
| C13 | H29 | 1.107443 |
| C13 | H30 | 1.097294 |
| C14 | H27 | 1.097212 |
| C14 | N39 | 1.465164 |
| C14 | H26 | 1.107170 |
| C14 | H28 | 1.097069 |
| C18 | H21 | 1.100644 |
| C18 | H22 | 1.098727 |
| C18 | H20 | 1.100351 |
| C19 | H25 | 1.100488 |
| C19 | H24 | 1.098168 |
| C19 | H23 | 1.099645 |
| C32 | O33 | 1.160699 |
| C32 | Ru34 | 1.826834 |
| Ru34 | H35 | 1.597302 |
| Ru34 | O36 | 2.249395 |
| Ru34 | N39 | 2.228415 |
| O36 | H38 | 1.326666 |
| O36 | H37 | 0.962629 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1164.59647098 | Eh |
| Nuclear Repulsion | 1828.22851303 | Eh |
| Electronic Energy | -2992.82498401 | Eh |
| One Electron Energy | -5265.78380180 | Eh |
| Two Electron Energy | 2272.95881779 | Eh |
| Potential Energy | -2259.96495129 | Eh |
| Kinetic Energy | 1095.36848030 | Eh |
| Virial Ratio | 2.06320064 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.40288 | 38.15501 | -1.24787 |
| y | -39.42570 | 38.78695 | -0.63875 |
| z | 8.23177 | -8.28505 | -0.05328 |
| μ [Debye] | 3.56579 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1164.59647098 | Eh |
| Dispersion correction | -0.0541685 | Eh |
| Final Single Point Energy | -1164.65063948 | Eh |
| Nuclear Repulsion | 1828.22851303 | Eh |
| Zero point vibrational energy | 0.31595081 | Eh |
| Total enthalpy | -1164.31391516 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02888622 | Eh |
| Rotational entropy | 0.01586995 | Eh |
| Translational entropy | 0.02067495 | Eh |
| Final entropy | 0.06543112 | Eh |
| Final Gibbs free energy | -1164.37934628 | Eh |
Report data
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