GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-19-gsm-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472646 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C7H26BNOOsP2 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Os1 | P4 | 2.359843 |
| Os1 | C30 | 1.863055 |
| Os1 | H39 | 1.673487 |
| Os1 | P5 | 2.348238 |
| Os1 | H3 | 1.845923 |
| Os1 | H38 | 1.813459 |
| Os1 | H2 | 1.751344 |
| H2 | B36 | 1.442850 |
| P4 | C18 | 1.830047 |
| P4 | C26 | 1.826673 |
| P4 | C22 | 1.830454 |
| P5 | C10 | 1.830882 |
| P5 | C6 | 1.827475 |
| P5 | C14 | 1.828247 |
| C6 | H8 | 1.099646 |
| C6 | H7 | 1.100921 |
| C6 | H9 | 1.099063 |
| C10 | H11 | 1.099999 |
| C10 | H13 | 1.099823 |
| C10 | H12 | 1.100800 |
| C14 | H17 | 1.099500 |
| C14 | H15 | 1.099200 |
| C14 | H16 | 1.100820 |
| C18 | H20 | 1.098417 |
| C18 | H21 | 1.100077 |
| C18 | H19 | 1.100526 |
| C22 | H23 | 1.099444 |
| C22 | H25 | 1.098979 |
| C22 | H24 | 1.101479 |
| C26 | H29 | 1.099995 |
| C26 | H27 | 1.098776 |
| C26 | H28 | 1.100872 |
| C30 | O31 | 1.156130 |
| H32 | N37 | 1.013734 |
| H33 | N37 | 1.012042 |
| H34 | B36 | 1.221146 |
| H35 | B36 | 1.227588 |
| B36 | N37 | 1.486128 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1209.40709106 | Eh |
| Nuclear Repulsion | 1314.57096010 | Eh |
| Electronic Energy | -2523.97805115 | Eh |
| One Electron Energy | -4305.93436798 | Eh |
| Two Electron Energy | 1781.95631683 | Eh |
| Potential Energy | -2352.08859588 | Eh |
| Kinetic Energy | 1142.68150482 | Eh |
| Virial Ratio | 2.05839386 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.22429 | 0.16189 | 0.38618 |
| y | 22.83555 | -22.74647 | 0.08909 |
| z | 21.08192 | -22.37060 | -1.28868 |
| μ [Debye] | 3.42697 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1209.40709106 | Eh |
| Dispersion correction | -0.04802752 | Eh |
| Final Single Point Energy | -1209.45511857 | Eh |
| Nuclear Repulsion | 1314.5709601 | Eh |
| Zero point vibrational energy | 0.31944079 | Eh |
| Total enthalpy | -1209.1134248 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0320129 | Eh |
| Rotational entropy | 0.01566405 | Eh |
| Translational entropy | 0.02084607 | Eh |
| Final entropy | 0.06852302 | Eh |
| Final Gibbs free energy | -1209.18194782 | Eh |
Report data
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