GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/IDPP_TS_H_freq reaction-19-idpptsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472706 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C7H26BNOOsP2 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Os1 | H38 | 1.786232 |
| Os1 | P4 | 2.350578 |
| Os1 | C30 | 1.867091 |
| Os1 | H39 | 1.671607 |
| Os1 | H2 | 1.758978 |
| Os1 | P5 | 2.348045 |
| Os1 | H3 | 1.823644 |
| H2 | B36 | 1.466253 |
| P4 | C18 | 1.830902 |
| P4 | C26 | 1.823475 |
| P4 | C22 | 1.826341 |
| P5 | C14 | 1.827814 |
| P5 | C6 | 1.828502 |
| P5 | C10 | 1.825220 |
| C6 | H7 | 1.099585 |
| C6 | H9 | 1.101444 |
| C6 | H8 | 1.099721 |
| C10 | H11 | 1.104887 |
| C10 | H12 | 1.100779 |
| C10 | H13 | 1.100919 |
| C14 | H16 | 1.100369 |
| C14 | H17 | 1.099288 |
| C14 | H15 | 1.098069 |
| C18 | H21 | 1.097433 |
| C18 | H19 | 1.100699 |
| C18 | H20 | 1.097890 |
| C22 | H25 | 1.096488 |
| C22 | H24 | 1.100675 |
| C22 | H23 | 1.099365 |
| C26 | H27 | 1.099017 |
| C26 | H28 | 1.100810 |
| C26 | H29 | 1.099382 |
| C30 | O31 | 1.153829 |
| H32 | N37 | 1.018095 |
| H33 | N37 | 1.020877 |
| H34 | B36 | 1.226345 |
| H35 | B36 | 1.225553 |
| B36 | N37 | 1.476740 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1209.41368326 | Eh |
| Nuclear Repulsion | 1319.50235357 | Eh |
| Electronic Energy | -2528.91603683 | Eh |
| One Electron Energy | -4315.91502272 | Eh |
| Two Electron Energy | 1786.99898590 | Eh |
| Potential Energy | -2352.08537256 | Eh |
| Kinetic Energy | 1142.67168930 | Eh |
| Virial Ratio | 2.05840872 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.51865 | -8.40203 | 0.11661 |
| y | 28.32958 | -28.21577 | 0.11381 |
| z | 33.11551 | -33.99569 | -0.88018 |
| μ [Debye] | 2.27526 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1209.41368326 | Eh |
| Dispersion correction | -0.0485747 | Eh |
| Final Single Point Energy | -1209.46225796 | Eh |
| Nuclear Repulsion | 1319.50235357 | Eh |
| Zero point vibrational energy | 0.31962539 | Eh |
| Total enthalpy | -1209.11825645 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0366751 | Eh |
| Rotational entropy | 0.0156556 | Eh |
| Translational entropy | 0.02084607 | Eh |
| Final entropy | 0.07317676 | Eh |
| Final Gibbs free energy | -1209.19143322 | Eh |
Report data
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