GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-10-qci-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472727 |
| 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 | 1.093628 |
| C1 | C2 | 1.391936 |
| C1 | C6 | 1.403773 |
| C2 | C3 | 1.414472 |
| C2 | C23 | 1.492752 |
| C3 | C4 | 1.416473 |
| C3 | N21 | 1.370297 |
| C4 | C5 | 1.403813 |
| C4 | C7 | 1.435680 |
| C5 | H15 | 1.092992 |
| C5 | C6 | 1.386518 |
| C6 | H16 | 1.092058 |
| C7 | H17 | 1.094792 |
| C7 | C8 | 1.422639 |
| C8 | C13 | 1.410892 |
| C8 | C9 | 1.421361 |
| C9 | C10 | 1.423677 |
| C9 | N21 | 1.364302 |
| C10 | C26 | 1.494128 |
| C10 | C11 | 1.382808 |
| C11 | C12 | 1.411854 |
| C11 | H18 | 1.093947 |
| C12 | H19 | 1.092166 |
| C12 | C13 | 1.379808 |
| C13 | H20 | 1.092872 |
| N21 | Ru22 | 2.281477 |
| Ru22 | C47 | 1.812944 |
| Ru22 | P30 | 2.231703 |
| Ru22 | H50 | 1.621114 |
| Ru22 | P29 | 2.389563 |
| C23 | P29 | 1.870431 |
| C23 | H24 | 1.101699 |
| C23 | H25 | 1.101038 |
| C26 | H28 | 1.101117 |
| C26 | P30 | 1.869108 |
| C26 | H27 | 1.101267 |
| P29 | C39 | 1.833653 |
| P29 | C43 | 1.835436 |
| P30 | C35 | 1.833702 |
| P30 | C31 | 1.826561 |
| C31 | H33 | 1.100642 |
| C31 | H32 | 1.099666 |
| C31 | H34 | 1.099159 |
| C35 | H37 | 1.099352 |
| C35 | H36 | 1.101233 |
| C35 | H38 | 1.099096 |
| C39 | H41 | 1.100054 |
| C39 | H42 | 1.098982 |
| C39 | H40 | 1.101678 |
| C43 | H46 | 1.098416 |
| C43 | H45 | 1.101058 |
| C43 | H44 | 1.099973 |
| C47 | O48 | 1.160347 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1682.64428929 | Eh |
| Nuclear Repulsion | 2943.26813336 | Eh |
| Electronic Energy | -4625.91242266 | Eh |
| One Electron Energy | -8196.15063283 | Eh |
| Two Electron Energy | 3570.23821017 | Eh |
| Potential Energy | -3292.71405076 | Eh |
| Kinetic Energy | 1610.06976147 | Eh |
| Virial Ratio | 2.04507539 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.49518 | 21.66595 | 0.17077 |
| y | 36.64819 | -37.49583 | -0.84764 |
| z | -53.30442 | 51.93662 | -1.36780 |
| μ [Debye] | 4.11312 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1682.64428929 | Eh |
| Dispersion correction | -0.08730242 | Eh |
| Final Single Point Energy | -1682.73159172 | Eh |
| Nuclear Repulsion | 2943.26813336 | Eh |
| Zero point vibrational energy | 0.40151376 | Eh |
| Total enthalpy | -1682.30420475 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03787186 | Eh |
| Rotational entropy | 0.01670466 | Eh |
| Translational entropy | 0.02102775 | Eh |
| Final entropy | 0.07560427 | Eh |
| Final Gibbs free energy | -1682.37980903 | Eh |
Report data
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