GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-26-nebtsh-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501342 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C8H17BCuO3P |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | C14 | 1.974789 |
| Cu1 | P19 | 2.166778 |
| Cu1 | C2 | 2.001960 |
| Cu1 | B3 | 2.055287 |
| C2 | C14 | 1.493610 |
| C2 | H17 | 1.098672 |
| C2 | C12 | 1.493724 |
| B3 | O5 | 1.384665 |
| B3 | O4 | 1.376153 |
| O4 | C6 | 1.421214 |
| O5 | C7 | 1.422563 |
| C6 | C7 | 1.531216 |
| C6 | H10 | 1.100089 |
| C6 | H11 | 1.104803 |
| C7 | H9 | 1.100248 |
| C7 | H8 | 1.103664 |
| C12 | O13 | 1.205656 |
| C12 | H18 | 1.120431 |
| C14 | H15 | 1.093774 |
| C14 | H16 | 1.097259 |
| P19 | C28 | 1.831976 |
| P19 | C20 | 1.827895 |
| P19 | C24 | 1.829505 |
| C20 | H21 | 1.099776 |
| C20 | H22 | 1.100697 |
| C20 | H23 | 1.099438 |
| C24 | H27 | 1.100792 |
| C24 | H25 | 1.099783 |
| C24 | H26 | 1.099081 |
| C28 | H29 | 1.101549 |
| C28 | H30 | 1.099385 |
| C28 | H31 | 1.099524 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2545.75722602 | Eh |
| Nuclear Repulsion | 1479.63014774 | Eh |
| Electronic Energy | -4025.38737376 | Eh |
| One Electron Energy | -6472.23031833 | Eh |
| Two Electron Energy | 2446.84294457 | Eh |
| Potential Energy | -5081.75681315 | Eh |
| Kinetic Energy | 2535.99958713 | Eh |
| Virial Ratio | 2.00384765 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.12502 | -5.88973 | 2.23530 |
| y | 12.23899 | -10.66446 | 1.57453 |
| z | 2.35488 | -2.23357 | 0.12131 |
| μ [Debye] | 6.95655 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2545.75722602 | Eh |
| Dispersion correction | -0.0339106 | Eh |
| Final Single Point Energy | -2545.79631233 | Eh |
| Nuclear Repulsion | 1479.63014774 | Eh |
| Zero point vibrational energy | 0.24679098 | Eh |
| Total enthalpy | -2545.52425752 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02952018 | Eh |
| Rotational entropy | 0.01544412 | Eh |
| Translational entropy | 0.02025977 | Eh |
| Final entropy | 0.06522407 | Eh |
| Final Gibbs free energy | -2545.58948159 | Eh |
Report data
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