GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-19-nebtsh-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501335 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C7H26BNOOsP2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Os1 | C30 | 1.859233 |
| Os1 | H39 | 1.653010 |
| Os1 | P4 | 2.351843 |
| Os1 | P5 | 2.348368 |
| Os1 | H38 | 1.813343 |
| Os1 | H2 | 1.793429 |
| H2 | B36 | 1.369477 |
| P4 | C26 | 1.826987 |
| P4 | C18 | 1.828913 |
| P4 | C22 | 1.828927 |
| P5 | C14 | 1.827332 |
| P5 | C6 | 1.828145 |
| P5 | C10 | 1.829769 |
| C6 | H7 | 1.100826 |
| C6 | H9 | 1.099067 |
| C6 | H8 | 1.099855 |
| C10 | H12 | 1.100547 |
| C10 | H11 | 1.099402 |
| C10 | H13 | 1.099593 |
| C14 | H16 | 1.100786 |
| C14 | H15 | 1.099836 |
| C14 | H17 | 1.099869 |
| C18 | H21 | 1.099507 |
| C18 | H19 | 1.100619 |
| C18 | H20 | 1.099378 |
| C22 | H23 | 1.099654 |
| C22 | H25 | 1.099117 |
| C22 | H24 | 1.100982 |
| C26 | H27 | 1.099434 |
| C26 | H28 | 1.100726 |
| C26 | H29 | 1.099750 |
| C30 | O31 | 1.157392 |
| H32 | N37 | 1.016388 |
| H33 | N37 | 1.016198 |
| H34 | B36 | 1.226612 |
| H35 | B36 | 1.228399 |
| B36 | N37 | 1.528353 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1209.40762052 | Eh |
| Nuclear Repulsion | 1310.93804794 | Eh |
| Electronic Energy | -2520.34566846 | Eh |
| One Electron Energy | -4298.59810463 | Eh |
| Two Electron Energy | 1778.25243617 | Eh |
| Potential Energy | -2352.06355793 | Eh |
| Kinetic Energy | 1142.65593741 | Eh |
| Virial Ratio | 2.05841801 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.05261 | -1.88441 | 0.16820 |
| y | 26.45349 | -26.23276 | 0.22074 |
| z | 20.10527 | -21.27433 | -1.16905 |
| μ [Debye] | 3.05408 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1209.40762052 | Eh |
| Dispersion correction | -0.04871252 | Eh |
| Final Single Point Energy | -1209.46012507 | Eh |
| Nuclear Repulsion | 1310.93804794 | Eh |
| Zero point vibrational energy | 0.31953422 | Eh |
| Total enthalpy | -1209.11363856 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03198037 | Eh |
| Rotational entropy | 0.01567134 | Eh |
| Translational entropy | 0.02084607 | Eh |
| Final entropy | 0.06849778 | Eh |
| Final Gibbs free energy | -1209.18213634 | Eh |
Report data
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