GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/I_EIP_TS_H reaction-26-ieip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472773 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C8H17BCuO3P |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | C14 | 1.974753 |
| Cu1 | P19 | 2.166767 |
| Cu1 | C2 | 2.002073 |
| Cu1 | B3 | 2.055366 |
| C2 | C14 | 1.493667 |
| C2 | H17 | 1.098675 |
| C2 | C12 | 1.493684 |
| B3 | O5 | 1.384626 |
| B3 | O4 | 1.376126 |
| O4 | C6 | 1.421192 |
| O5 | C7 | 1.422519 |
| C6 | C7 | 1.531227 |
| C6 | H10 | 1.100097 |
| C6 | H11 | 1.104801 |
| C7 | H9 | 1.100261 |
| C7 | H8 | 1.103662 |
| C12 | O13 | 1.205653 |
| C12 | H18 | 1.120441 |
| C14 | H15 | 1.093766 |
| C14 | H16 | 1.097265 |
| P19 | C28 | 1.831970 |
| P19 | C20 | 1.827881 |
| P19 | C24 | 1.829524 |
| C20 | H21 | 1.099774 |
| C20 | H22 | 1.100694 |
| C20 | H23 | 1.099439 |
| C24 | H27 | 1.100794 |
| C24 | H25 | 1.099784 |
| C24 | H26 | 1.099076 |
| C28 | H29 | 1.101551 |
| C28 | H30 | 1.099382 |
| C28 | H31 | 1.099528 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2545.75499093 | Eh |
| Nuclear Repulsion | 1470.79718623 | Eh |
| Electronic Energy | -4016.55217716 | Eh |
| One Electron Energy | -6454.65400234 | Eh |
| Two Electron Energy | 2438.10182518 | Eh |
| Potential Energy | -5081.73044695 | Eh |
| Kinetic Energy | 2535.97545601 | Eh |
| Virial Ratio | 2.00385632 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.88013 | -5.67352 | 2.20661 |
| y | 12.36777 | -10.75285 | 1.61492 |
| z | 2.50071 | -2.34443 | 0.15629 |
| μ [Debye] | 6.96172 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2545.75499093 | Eh |
| Dispersion correction | -0.0338999 | Eh |
| Final Single Point Energy | -2545.79631395 | Eh |
| Nuclear Repulsion | 1470.79718623 | Eh |
| Zero point vibrational energy | 0.24652957 | Eh |
| Total enthalpy | -2545.52176662 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02998267 | Eh |
| Rotational entropy | 0.01547271 | Eh |
| Translational entropy | 0.02025977 | Eh |
| Final entropy | 0.06571516 | Eh |
| Final Gibbs free energy | -2545.58748177 | Eh |
Report data
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