GENERAL INFO
| Title: | /bare_ions N-Desalkylflurazepam |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200841 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C15H11ClFN2O |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.717061 |
| F2 | C16 | 1.341243 |
| O3 | C13 | 1.196572 |
| N4 | C8 | 1.396833 |
| N4 | C13 | 1.379611 |
| N4 | H22 | 1.009547 |
| N5 | C11 | 1.452576 |
| N5 | C7 | 1.302433 |
| N5 | H31 | 1.009734 |
| C6 | C7 | 1.456948 |
| C6 | C8 | 1.408672 |
| C6 | C10 | 1.404699 |
| C7 | C9 | 1.462213 |
| C8 | C12 | 1.395420 |
| C9 | C17 | 1.402650 |
| C9 | C16 | 1.399226 |
| C10 | C14 | 1.373795 |
| C10 | H21 | 1.081006 |
| C11 | C13 | 1.522742 |
| C11 | H24 | 1.091898 |
| C11 | H23 | 1.084676 |
| C12 | C15 | 1.375883 |
| C12 | H25 | 1.082527 |
| C14 | C15 | 1.393781 |
| C15 | H26 | 1.081682 |
| C16 | C18 | 1.374950 |
| C17 | C19 | 1.378588 |
| C17 | H27 | 1.081301 |
| C18 | C20 | 1.385712 |
| C18 | H28 | 1.081131 |
| C19 | C20 | 1.389452 |
| C19 | H29 | 1.080818 |
| C20 | H30 | 1.082000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1322.85996015 | Eh |
| Nuclear Repulsion | 1614.22713835 | Eh |
| Electronic Energy | -2937.08709851 | Eh |
| One Electron Energy | -4995.60088378 | Eh |
| Two Electron Energy | 2058.51378527 | Eh |
| Potential Energy | -2641.51582775 | Eh |
| Kinetic Energy | 1318.65586759 | Eh |
| Virial Ratio | 2.00318817 | |
| Dispersion correction | -0.014953860 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.63648 | -2.83484 | 0.80164 |
| y | -5.15160 | 5.17328 | 0.02168 |
| z | 5.17646 | -4.89166 | 0.28480 |
| μ [Debye] | 2.16308 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1322.85996015 | Eh |
| Final Single Point Energy | -1322.87495025 | |
| Nuclear Repulsion | 1614.22713835 | Eh |
| Zero point vibrational energy | 0.2370998 | Eh |
| Dispersion correction | -0.014953860 | Eh |
Report data
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