GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-19-nebtsh-4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492587 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C7H26BNOOsP2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Os1 | C30 | 1.859196 |
| Os1 | H39 | 1.652842 |
| Os1 | P4 | 2.351749 |
| Os1 | P5 | 2.348372 |
| Os1 | H38 | 1.813304 |
| Os1 | H2 | 1.793702 |
| H2 | B36 | 1.369004 |
| P4 | C26 | 1.826986 |
| P4 | C18 | 1.828804 |
| P4 | C22 | 1.828960 |
| P5 | C14 | 1.827287 |
| P5 | C6 | 1.828183 |
| P5 | C10 | 1.829775 |
| C6 | H7 | 1.100833 |
| C6 | H9 | 1.099065 |
| C6 | H8 | 1.099854 |
| C10 | H12 | 1.100544 |
| C10 | H11 | 1.099385 |
| C10 | H13 | 1.099593 |
| C14 | H16 | 1.100787 |
| C14 | H15 | 1.099852 |
| C14 | H17 | 1.099904 |
| C18 | H21 | 1.099504 |
| C18 | H19 | 1.100615 |
| C18 | H20 | 1.099377 |
| C22 | H23 | 1.099651 |
| C22 | H25 | 1.099122 |
| C22 | H24 | 1.100986 |
| C26 | H27 | 1.099430 |
| C26 | H28 | 1.100724 |
| C26 | H29 | 1.099748 |
| C30 | O31 | 1.157405 |
| H32 | N37 | 1.016364 |
| H33 | N37 | 1.016202 |
| H34 | B36 | 1.226711 |
| H35 | B36 | 1.228352 |
| B36 | N37 | 1.528540 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1209.40743682 | Eh |
| Nuclear Repulsion | 1310.56683032 | Eh |
| Electronic Energy | -2519.97426714 | Eh |
| One Electron Energy | -4297.85012983 | Eh |
| Two Electron Energy | 1777.87586269 | Eh |
| Potential Energy | -2352.07080938 | Eh |
| Kinetic Energy | 1142.66337256 | Eh |
| Virial Ratio | 2.05841096 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.01952 | -1.85411 | 0.16541 |
| y | 26.64123 | -26.41655 | 0.22468 |
| z | 20.01793 | -21.18790 | -1.16997 |
| μ [Debye] | 3.05722 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1209.40743682 | Eh |
| Dispersion correction | -0.04871671 | Eh |
| Final Single Point Energy | -1209.46012564 | Eh |
| Nuclear Repulsion | 1310.56683032 | Eh |
| Zero point vibrational energy | 0.31947527 | Eh |
| Total enthalpy | -1209.11339619 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03212927 | Eh |
| Rotational entropy | 0.01567259 | Eh |
| Translational entropy | 0.02084607 | Eh |
| Final entropy | 0.06864792 | Eh |
| Final Gibbs free energy | -1209.18204411 | Eh |
Report data
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