GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_freq reaction-19-nebtsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472544 |
| 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 | C30 | 1.859205 |
| Os1 | H39 | 1.652960 |
| Os1 | P4 | 2.351714 |
| Os1 | P5 | 2.348421 |
| Os1 | H38 | 1.813336 |
| Os1 | H2 | 1.793532 |
| H2 | B36 | 1.369239 |
| P4 | C26 | 1.826954 |
| P4 | C18 | 1.828859 |
| P4 | C22 | 1.828915 |
| P5 | C14 | 1.827283 |
| P5 | C6 | 1.828209 |
| P5 | C10 | 1.829782 |
| C6 | H7 | 1.100843 |
| C6 | H9 | 1.099103 |
| C6 | H8 | 1.099861 |
| C10 | H12 | 1.100543 |
| C10 | H11 | 1.099394 |
| C10 | H13 | 1.099649 |
| C14 | H16 | 1.100795 |
| C14 | H15 | 1.099876 |
| C14 | H17 | 1.099853 |
| C18 | H21 | 1.099506 |
| C18 | H19 | 1.100624 |
| C18 | H20 | 1.099401 |
| C22 | H23 | 1.099656 |
| C22 | H25 | 1.099120 |
| C22 | H24 | 1.100992 |
| C26 | H27 | 1.099418 |
| C26 | H28 | 1.100726 |
| C26 | H29 | 1.099755 |
| C30 | O31 | 1.157394 |
| H32 | N37 | 1.016471 |
| H33 | N37 | 1.016275 |
| H34 | B36 | 1.226634 |
| H35 | B36 | 1.228348 |
| B36 | N37 | 1.528415 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1209.41141401 | Eh |
| Nuclear Repulsion | 1323.23876452 | Eh |
| Electronic Energy | -2532.65017853 | Eh |
| One Electron Energy | -4323.29861215 | Eh |
| Two Electron Energy | 1790.64843362 | Eh |
| Potential Energy | -2352.10712303 | Eh |
| Kinetic Energy | 1142.69570901 | Eh |
| Virial Ratio | 2.05838449 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.11709 | -1.95231 | 0.16479 |
| y | 26.50868 | -26.28504 | 0.22363 |
| z | 20.10092 | -21.27065 | -1.16973 |
| μ [Debye] | 3.05590 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1209.41141401 | Eh |
| Dispersion correction | -0.04871055 | Eh |
| Final Single Point Energy | -1209.46012457 | Eh |
| Nuclear Repulsion | 1323.23876452 | Eh |
| Zero point vibrational energy | 0.31959606 | Eh |
| Total enthalpy | -1209.11674336 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0355569 | Eh |
| Rotational entropy | 0.01562974 | Eh |
| Translational entropy | 0.02084607 | Eh |
| Final entropy | 0.07203271 | Eh |
| Final Gibbs free energy | -1209.18877607 | Eh |
Report data
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