GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/ts_optimisation reaction-19-ts-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472331 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C7H26BNOOsP2 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Os1 | H2 | 1.793726 |
| Os1 | P5 | 2.348432 |
| Os1 | H38 | 1.813284 |
| Os1 | P4 | 2.351864 |
| Os1 | C30 | 1.859204 |
| Os1 | H39 | 1.652859 |
| H2 | B36 | 1.369100 |
| P4 | C18 | 1.828862 |
| P4 | C26 | 1.826968 |
| P4 | C22 | 1.828934 |
| P5 | C14 | 1.827315 |
| P5 | C6 | 1.828159 |
| P5 | C10 | 1.829765 |
| C6 | H7 | 1.100831 |
| C6 | H9 | 1.099064 |
| C6 | H8 | 1.099854 |
| C10 | H12 | 1.100546 |
| C10 | H11 | 1.099384 |
| C10 | H13 | 1.099594 |
| C14 | H16 | 1.100787 |
| C14 | H15 | 1.099849 |
| C14 | H17 | 1.099867 |
| C18 | H21 | 1.099504 |
| C18 | H19 | 1.100616 |
| C18 | H20 | 1.099388 |
| C22 | H23 | 1.099652 |
| C22 | H25 | 1.099121 |
| C22 | H24 | 1.100982 |
| C26 | H29 | 1.099749 |
| C26 | H27 | 1.099430 |
| C26 | H28 | 1.100725 |
| C30 | O31 | 1.157410 |
| H32 | N37 | 1.016402 |
| H33 | N37 | 1.016203 |
| H34 | B36 | 1.226646 |
| H35 | B36 | 1.228403 |
| B36 | N37 | 1.528487 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1209.41056946 | Eh |
| Nuclear Repulsion | 1311.47846987 | Eh |
| Electronic Energy | -2520.88903933 | Eh |
| One Electron Energy | -4299.81374535 | Eh |
| Two Electron Energy | 1778.92470602 | Eh |
| Potential Energy | -2351.74020320 | Eh |
| Kinetic Energy | 1142.32963374 | Eh |
| Virial Ratio | 2.05872292 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.63564 | -1.45330 | 0.18235 |
| y | 26.50129 | -26.27336 | 0.22794 |
| z | 20.28240 | -21.44593 | -1.16353 |
| μ [Debye] | 3.04910 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1209.41056946 | Eh |
| Dispersion correction | -0.04871776 | Eh |
| Final Single Point Energy | -1209.46012401 | Eh |
| Nuclear Repulsion | 1311.47846987 | Eh |
| Zero point vibrational energy | 0.31959511 | Eh |
| Total enthalpy | -1209.11534408 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03556296 | Eh |
| Rotational entropy | 0.01562959 | Eh |
| Translational entropy | 0.02084607 | Eh |
| Final entropy | 0.07203862 | Eh |
| Final Gibbs free energy | -1209.18624753 | Eh |
Report data
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