GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_freq reaction-19-nebts-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472484 |
| 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 | P5 | 2.354464 |
| Os1 | H3 | 1.870254 |
| Os1 | H38 | 1.815756 |
| Os1 | H2 | 1.769448 |
| Os1 | P4 | 2.351188 |
| Os1 | C30 | 1.861476 |
| Os1 | H39 | 1.666669 |
| H2 | B36 | 1.421273 |
| P4 | C18 | 1.828892 |
| P4 | C26 | 1.826524 |
| P4 | C22 | 1.829225 |
| P5 | C6 | 1.827732 |
| P5 | C10 | 1.830586 |
| P5 | C14 | 1.826567 |
| C6 | H7 | 1.100549 |
| C6 | H8 | 1.099478 |
| C6 | H9 | 1.099382 |
| C10 | H12 | 1.100840 |
| C10 | H13 | 1.099201 |
| C10 | H11 | 1.099894 |
| C14 | H16 | 1.100715 |
| C14 | H17 | 1.098944 |
| C14 | H15 | 1.098889 |
| C18 | H20 | 1.099416 |
| C18 | H21 | 1.099613 |
| C18 | H19 | 1.100597 |
| C22 | H23 | 1.099638 |
| C22 | H25 | 1.099115 |
| C22 | H24 | 1.101006 |
| C26 | H28 | 1.100688 |
| C26 | H29 | 1.099772 |
| C26 | H27 | 1.099370 |
| C30 | O31 | 1.156051 |
| H32 | N37 | 1.014639 |
| H33 | N37 | 1.014747 |
| H34 | B36 | 1.225998 |
| H35 | B36 | 1.225522 |
| B36 | N37 | 1.502425 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1209.41009013 | Eh |
| Nuclear Repulsion | 1319.29615215 | Eh |
| Electronic Energy | -2528.70624227 | Eh |
| One Electron Energy | -4315.38289514 | Eh |
| Two Electron Energy | 1786.67665286 | Eh |
| Potential Energy | -2352.10236367 | Eh |
| Kinetic Energy | 1142.69227354 | Eh |
| Virial Ratio | 2.05838651 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.76111 | -1.54773 | 0.21338 |
| y | 23.63257 | -23.36015 | 0.27242 |
| z | 22.71202 | -23.91104 | -1.19902 |
| μ [Debye] | 3.17205 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1209.41009013 | Eh |
| Dispersion correction | -0.04849357 | Eh |
| Final Single Point Energy | -1209.4585837 | Eh |
| Nuclear Repulsion | 1319.29615215 | Eh |
| Zero point vibrational energy | 0.32004717 | Eh |
| Total enthalpy | -1209.11572802 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03323403 | Eh |
| Rotational entropy | 0.01564651 | Eh |
| Translational entropy | 0.02084607 | Eh |
| Final entropy | 0.06972661 | Eh |
| Final Gibbs free energy | -1209.18545463 | Eh |
Report data
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