GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-26-gsm-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472653 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C8H17BCuO3P |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | C14 | 1.974798 |
| Cu1 | P19 | 2.167016 |
| Cu1 | C2 | 2.002185 |
| Cu1 | B3 | 2.055191 |
| C2 | C14 | 1.493524 |
| C2 | H17 | 1.098770 |
| C2 | C12 | 1.493627 |
| B3 | O5 | 1.384119 |
| B3 | O4 | 1.376524 |
| O4 | C6 | 1.421090 |
| O5 | C7 | 1.422382 |
| C6 | C7 | 1.531352 |
| C6 | H10 | 1.100131 |
| C6 | H11 | 1.104783 |
| C7 | H9 | 1.100232 |
| C7 | H8 | 1.103699 |
| C12 | O13 | 1.205652 |
| C12 | H18 | 1.120440 |
| C14 | H15 | 1.093654 |
| C14 | H16 | 1.097213 |
| P19 | C28 | 1.832054 |
| P19 | C20 | 1.828026 |
| P19 | C24 | 1.829461 |
| C20 | H21 | 1.099806 |
| C20 | H22 | 1.100783 |
| C20 | H23 | 1.099311 |
| C24 | H27 | 1.100793 |
| C24 | H25 | 1.099872 |
| C24 | H26 | 1.099083 |
| C28 | H29 | 1.101496 |
| C28 | H30 | 1.099377 |
| C28 | H31 | 1.099481 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2545.76242441 | Eh |
| Nuclear Repulsion | 1487.28969986 | Eh |
| Electronic Energy | -4033.05212427 | Eh |
| One Electron Energy | -6487.48387389 | Eh |
| Two Electron Energy | 2454.43174962 | Eh |
| Potential Energy | -5081.78062910 | Eh |
| Kinetic Energy | 2536.01820469 | Eh |
| Virial Ratio | 2.00384233 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.98189 | -5.76100 | 2.22089 |
| y | 12.37887 | -10.77312 | 1.60574 |
| z | 2.02428 | -1.88440 | 0.13988 |
| μ [Debye] | 6.97507 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2545.76242441 | Eh |
| Dispersion correction | -0.03388368 | Eh |
| Final Single Point Energy | -2545.79630809 | Eh |
| Nuclear Repulsion | 1487.28969986 | Eh |
| Zero point vibrational energy | 0.24757337 | Eh |
| Total enthalpy | -2545.52955008 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02791037 | Eh |
| Rotational entropy | 0.01542306 | Eh |
| Translational entropy | 0.02025977 | Eh |
| Final entropy | 0.0635932 | Eh |
| Final Gibbs free energy | -2545.59314328 | Eh |
Report data
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