GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_uniform_spring reaction-26-nebtsh-noew |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492549 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C8H17BCuO3P |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | C14 | 1.974665 |
| Cu1 | P19 | 2.166751 |
| Cu1 | C2 | 2.001960 |
| Cu1 | B3 | 2.055258 |
| C2 | C14 | 1.493711 |
| C2 | H17 | 1.098678 |
| C2 | C12 | 1.493676 |
| B3 | O5 | 1.384680 |
| B3 | O4 | 1.376101 |
| O4 | C6 | 1.421240 |
| O5 | C7 | 1.422568 |
| C6 | C7 | 1.531098 |
| C6 | H10 | 1.100087 |
| C6 | H11 | 1.104805 |
| C7 | H9 | 1.100256 |
| C7 | H8 | 1.103681 |
| C12 | O13 | 1.205678 |
| C12 | H18 | 1.120422 |
| C14 | H15 | 1.093766 |
| C14 | H16 | 1.097276 |
| P19 | C28 | 1.831969 |
| P19 | C20 | 1.827890 |
| P19 | C24 | 1.829504 |
| C20 | H21 | 1.099777 |
| C20 | H22 | 1.100692 |
| C20 | H23 | 1.099428 |
| C24 | H27 | 1.100793 |
| C24 | H25 | 1.099784 |
| C24 | H26 | 1.099076 |
| C28 | H29 | 1.101549 |
| C28 | H30 | 1.099384 |
| C28 | H31 | 1.099525 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2545.75863565 | Eh |
| Nuclear Repulsion | 1480.47976939 | Eh |
| Electronic Energy | -4026.23840504 | Eh |
| One Electron Energy | -6473.87492262 | Eh |
| Two Electron Energy | 2447.63651758 | Eh |
| Potential Energy | -5081.74911736 | Eh |
| Kinetic Energy | 2535.99048170 | Eh |
| Virial Ratio | 2.00385181 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.11678 | -5.88095 | 2.23583 |
| y | 12.23835 | -10.66039 | 1.57796 |
| z | 2.37958 | -2.24505 | 0.13453 |
| μ [Debye] | 6.96424 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2545.75863565 | Eh |
| Dispersion correction | -0.03390262 | Eh |
| Final Single Point Energy | -2545.79631269 | Eh |
| Nuclear Repulsion | 1480.47976939 | Eh |
| Zero point vibrational energy | 0.24696271 | Eh |
| Total enthalpy | -2545.52570098 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02885338 | Eh |
| Rotational entropy | 0.01544343 | Eh |
| Translational entropy | 0.02025977 | Eh |
| Final entropy | 0.06455658 | Eh |
| Final Gibbs free energy | -2545.59025756 | Eh |
Report data
This HTML file
