GENERAL INFO
| Title: | oxaziclomefone_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/379227 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H19Cl2NO2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.732005 |
| Cl2 | C18 | 1.732182 |
| O3 | C10 | 1.412651 |
| O3 | C13 | 1.344195 |
| O4 | C11 | 1.222110 |
| N5 | C6 | 1.474464 |
| N5 | C10 | 1.434845 |
| N5 | C11 | 1.363840 |
| C6 | C8 | 1.529468 |
| C6 | C9 | 1.533111 |
| C6 | C7 | 1.527595 |
| C7 | C15 | 1.387750 |
| C7 | C14 | 1.392574 |
| C8 | H27 | 1.090463 |
| C8 | H28 | 1.090939 |
| C8 | H26 | 1.088262 |
| C9 | H30 | 1.089660 |
| C9 | H29 | 1.090724 |
| C9 | H31 | 1.091086 |
| C10 | H33 | 1.083426 |
| C10 | H32 | 1.097280 |
| C11 | C12 | 1.478256 |
| C12 | C13 | 1.352090 |
| C12 | C16 | 1.478176 |
| C13 | C19 | 1.485698 |
| C14 | C18 | 1.382084 |
| C14 | H34 | 1.082776 |
| C15 | H35 | 1.080485 |
| C15 | C17 | 1.386234 |
| C16 | C21 | 1.393837 |
| C16 | C22 | 1.395124 |
| C17 | C20 | 1.382887 |
| C18 | C20 | 1.386489 |
| C19 | H36 | 1.086331 |
| C19 | H37 | 1.092643 |
| C19 | H38 | 1.090586 |
| C20 | H39 | 1.080968 |
| C21 | H40 | 1.083149 |
| C21 | C23 | 1.388440 |
| C22 | C24 | 1.386778 |
| C22 | H41 | 1.083349 |
| C23 | C25 | 1.387362 |
| C23 | H42 | 1.082624 |
| C24 | C25 | 1.389129 |
| C24 | H43 | 1.082574 |
| C25 | H44 | 1.082548 |
Solvation input
| CPCM Dielectric | -0.03337596Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1899.30233266 | Eh |
| Nuclear Repulsion | 2493.75054101 | Eh |
| Electronic Energy | -4393.05287367 | Eh |
| One Electron Energy | -7561.50456945 | Eh |
| Two Electron Energy | 3168.45169578 | Eh |
| Potential Energy | -3792.95753340 | Eh |
| Kinetic Energy | 1893.65520074 | Eh |
| Virial Ratio | 2.00298213 | |
| Dispersion correction | -0.025186291 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.93586 | 26.93678 | -0.99907 |
| y | 18.71220 | -16.14343 | 2.56877 |
| z | -2.66669 | 1.50283 | -1.16385 |
| μ [Debye] | 7.60473 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1899.30233266 | Eh |
| Final Single Point Energy | -1899.32751895 | |
| CPCM Dielectric | -0.03337596 | Eh |
| Nuclear Repulsion | 2493.75054101 | Eh |
| Dispersion correction | -0.025186291 | Eh |
Report data
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