GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-10-gsm-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472637 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C20H25NOP2Ru |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H14 | 1.093980 |
| C1 | C2 | 1.391765 |
| C1 | C6 | 1.403593 |
| C2 | C3 | 1.414824 |
| C2 | C23 | 1.492683 |
| C3 | C4 | 1.416585 |
| C3 | N21 | 1.369754 |
| C4 | C5 | 1.403989 |
| C4 | C7 | 1.435708 |
| C5 | H15 | 1.093284 |
| C5 | C6 | 1.386544 |
| C6 | H16 | 1.092297 |
| C7 | H17 | 1.095017 |
| C7 | C8 | 1.422681 |
| C8 | C13 | 1.410688 |
| C8 | C9 | 1.421519 |
| C9 | C10 | 1.423670 |
| C9 | N21 | 1.364426 |
| C10 | C26 | 1.494097 |
| C10 | C11 | 1.382463 |
| C11 | C12 | 1.411924 |
| C11 | H18 | 1.093747 |
| C12 | H19 | 1.092151 |
| C12 | C13 | 1.379783 |
| C13 | H20 | 1.092670 |
| N21 | Ru22 | 2.283499 |
| Ru22 | C47 | 1.812328 |
| Ru22 | P30 | 2.231869 |
| Ru22 | H50 | 1.621883 |
| Ru22 | P29 | 2.388696 |
| C23 | P29 | 1.871024 |
| C23 | H24 | 1.101743 |
| C23 | H25 | 1.101344 |
| C26 | H28 | 1.100811 |
| C26 | P30 | 1.868733 |
| C26 | H27 | 1.101195 |
| P29 | C39 | 1.833310 |
| P29 | C43 | 1.835187 |
| P30 | C35 | 1.834053 |
| P30 | C31 | 1.826344 |
| C31 | H33 | 1.100425 |
| C31 | H32 | 1.099747 |
| C31 | H34 | 1.099316 |
| C35 | H37 | 1.099318 |
| C35 | H36 | 1.101416 |
| C35 | H38 | 1.099036 |
| C39 | H41 | 1.099843 |
| C39 | H42 | 1.099373 |
| C39 | H40 | 1.101371 |
| C43 | H46 | 1.098234 |
| C43 | H45 | 1.101104 |
| C43 | H44 | 1.099677 |
| C47 | O48 | 1.160803 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1682.64417467 | Eh |
| Nuclear Repulsion | 2944.27079060 | Eh |
| Electronic Energy | -4626.91496527 | Eh |
| One Electron Energy | -8198.13949324 | Eh |
| Two Electron Energy | 3571.22452797 | Eh |
| Potential Energy | -3292.71500366 | Eh |
| Kinetic Energy | 1610.07082899 | Eh |
| Virial Ratio | 2.04507463 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.86568 | 22.02757 | 0.16190 |
| y | 36.04310 | -36.89648 | -0.85337 |
| z | -53.44837 | 52.08060 | -1.36778 |
| μ [Debye] | 4.11839 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1682.64417467 | Eh |
| Dispersion correction | -0.08737511 | Eh |
| Final Single Point Energy | -1682.73154978 | Eh |
| Nuclear Repulsion | 2944.2707906 | Eh |
| Zero point vibrational energy | 0.40152713 | Eh |
| Total enthalpy | -1682.30416497 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03784173 | Eh |
| Rotational entropy | 0.01670337 | Eh |
| Translational entropy | 0.02102775 | Eh |
| Final entropy | 0.07557285 | Eh |
| Final Gibbs free energy | -1682.37973782 | Eh |
Report data
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