GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-26-qci-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472743 |
| 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 | 1.975342 |
| Cu1 | P19 | 2.168131 |
| Cu1 | C2 | 2.003520 |
| Cu1 | B3 | 2.058158 |
| C2 | C14 | 1.493461 |
| C2 | H17 | 1.098891 |
| C2 | C12 | 1.494446 |
| B3 | O5 | 1.384586 |
| B3 | O4 | 1.375761 |
| O4 | C6 | 1.420959 |
| O5 | C7 | 1.422309 |
| C6 | C7 | 1.531216 |
| C6 | H10 | 1.100071 |
| C6 | H11 | 1.104560 |
| C7 | H9 | 1.100477 |
| C7 | H8 | 1.103768 |
| C12 | O13 | 1.205692 |
| C12 | H18 | 1.120436 |
| C14 | H15 | 1.093205 |
| C14 | H16 | 1.097376 |
| P19 | C28 | 1.832518 |
| P19 | C20 | 1.827958 |
| P19 | C24 | 1.828963 |
| C20 | H21 | 1.099808 |
| C20 | H22 | 1.100719 |
| C20 | H23 | 1.099356 |
| C24 | H27 | 1.100944 |
| C24 | H25 | 1.099707 |
| C24 | H26 | 1.099198 |
| C28 | H29 | 1.101411 |
| C28 | H30 | 1.099257 |
| C28 | H31 | 1.099629 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2545.76245767 | Eh |
| Nuclear Repulsion | 1486.24583482 | Eh |
| Electronic Energy | -4032.00829249 | Eh |
| One Electron Energy | -6485.43145213 | Eh |
| Two Electron Energy | 2453.42315964 | Eh |
| Potential Energy | -5081.78291522 | Eh |
| Kinetic Energy | 2536.02045755 | Eh |
| Virial Ratio | 2.00384145 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.14332 | -5.90594 | 2.23738 |
| y | 12.05943 | -10.50240 | 1.55703 |
| z | 2.44114 | -2.30550 | 0.13565 |
| μ [Debye] | 6.93710 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2545.76245767 | Eh |
| Dispersion correction | -0.03381234 | Eh |
| Final Single Point Energy | -2545.79627001 | Eh |
| Nuclear Repulsion | 1486.24583482 | Eh |
| Zero point vibrational energy | 0.2475456 | Eh |
| Total enthalpy | -2545.52952446 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02800215 | Eh |
| Rotational entropy | 0.01542533 | Eh |
| Translational entropy | 0.02025977 | Eh |
| Final entropy | 0.06368724 | Eh |
| Final Gibbs free energy | -2545.5932117 | Eh |
Report data
This HTML file
