GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DHS_TS_H_freq reaction-26-dhs-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472581 |
| 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 | 1.974774 |
| Cu1 | P19 | 2.166812 |
| Cu1 | C2 | 2.002067 |
| Cu1 | B3 | 2.055736 |
| C2 | C14 | 1.493638 |
| C2 | H17 | 1.098665 |
| C2 | C12 | 1.493603 |
| B3 | O5 | 1.384717 |
| B3 | O4 | 1.376066 |
| O4 | C6 | 1.421242 |
| O5 | C7 | 1.422608 |
| C6 | C7 | 1.531215 |
| C6 | H10 | 1.100091 |
| C6 | H11 | 1.104804 |
| C7 | H9 | 1.100257 |
| C7 | H8 | 1.103653 |
| C12 | O13 | 1.205686 |
| C12 | H18 | 1.120433 |
| C14 | H15 | 1.093760 |
| C14 | H16 | 1.097249 |
| P19 | C28 | 1.831927 |
| P19 | C20 | 1.827886 |
| P19 | C24 | 1.829578 |
| C20 | H21 | 1.099767 |
| C20 | H22 | 1.100697 |
| C20 | H23 | 1.099458 |
| C24 | H27 | 1.100807 |
| C24 | H25 | 1.099783 |
| C24 | H26 | 1.099073 |
| C28 | H29 | 1.101552 |
| C28 | H30 | 1.099365 |
| C28 | H31 | 1.099532 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2545.76240010 | Eh |
| Nuclear Repulsion | 1487.85306880 | Eh |
| Electronic Energy | -4033.61546890 | Eh |
| One Electron Energy | -6488.61248059 | Eh |
| Two Electron Energy | 2454.99701169 | Eh |
| Potential Energy | -5081.78063258 | Eh |
| Kinetic Energy | 2536.01823248 | Eh |
| Virial Ratio | 2.00384231 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.93840 | -5.72562 | 2.21278 |
| y | 12.22739 | -10.63421 | 1.59318 |
| z | 2.98269 | -2.76529 | 0.21740 |
| μ [Debye] | 6.95260 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2545.7624001 | Eh |
| Dispersion correction | -0.03391361 | Eh |
| Final Single Point Energy | -2545.79631371 | Eh |
| Nuclear Repulsion | 1487.8530688 | Eh |
| Zero point vibrational energy | 0.24758973 | Eh |
| Total enthalpy | -2545.52955493 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02788012 | Eh |
| Rotational entropy | 0.01542136 | Eh |
| Translational entropy | 0.02025977 | Eh |
| Final entropy | 0.06356125 | Eh |
| Final Gibbs free energy | -2545.59311618 | Eh |
Report data
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