GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H reaction-19-nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472784 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C7H26BNOOsP2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Os1 | C30 | 1.859212 |
| Os1 | H39 | 1.652989 |
| Os1 | P4 | 2.351732 |
| Os1 | P5 | 2.348437 |
| Os1 | H38 | 1.813350 |
| Os1 | H2 | 1.793480 |
| H2 | B36 | 1.369265 |
| P4 | C26 | 1.826986 |
| P4 | C18 | 1.828854 |
| P4 | C22 | 1.828914 |
| P5 | C14 | 1.827337 |
| P5 | C6 | 1.828167 |
| P5 | C10 | 1.829779 |
| C6 | H7 | 1.100825 |
| C6 | H9 | 1.099066 |
| C6 | H8 | 1.099897 |
| C10 | H12 | 1.100540 |
| C10 | H11 | 1.099442 |
| C10 | H13 | 1.099603 |
| C14 | H16 | 1.100784 |
| C14 | H15 | 1.099796 |
| C14 | H17 | 1.099837 |
| C18 | H21 | 1.099493 |
| C18 | H19 | 1.100612 |
| C18 | H20 | 1.099395 |
| C22 | H23 | 1.099654 |
| C22 | H25 | 1.099100 |
| C22 | H24 | 1.100971 |
| C26 | H27 | 1.099436 |
| C26 | H28 | 1.100735 |
| C26 | H29 | 1.099726 |
| C30 | O31 | 1.157395 |
| H32 | N37 | 1.016439 |
| H33 | N37 | 1.016306 |
| H34 | B36 | 1.226675 |
| H35 | B36 | 1.228360 |
| B36 | N37 | 1.528344 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1209.40842831 | Eh |
| Nuclear Repulsion | 1319.10154737 | Eh |
| Electronic Energy | -2528.50997567 | Eh |
| One Electron Energy | -4314.94077778 | Eh |
| Two Electron Energy | 1786.43080211 | Eh |
| Potential Energy | -2352.09440654 | Eh |
| Kinetic Energy | 1142.68597823 | Eh |
| Virial Ratio | 2.05839089 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.11709 | -1.95230 | 0.16479 |
| y | 26.50868 | -26.28504 | 0.22364 |
| z | 20.10092 | -21.27065 | -1.16973 |
| μ [Debye] | 3.05590 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1209.40842831 | Eh |
| Dispersion correction | -0.04871055 | Eh |
| Final Single Point Energy | -1209.46012456 | Eh |
| Nuclear Repulsion | 1319.10154737 | Eh |
| Zero point vibrational energy | 0.32018638 | Eh |
| Total enthalpy | -1209.11379321 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03344184 | Eh |
| Rotational entropy | 0.01564279 | Eh |
| Translational entropy | 0.02084607 | Eh |
| Final entropy | 0.06993071 | Eh |
| Final Gibbs free energy | -1209.18372391 | Eh |
Report data
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