GENERAL INFO
| Title: | Cyphenothrin_RS_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420187 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.424027 |
| O1 | C10 | 1.428346 |
| O2 | C16 | 1.423549 |
| O2 | C13 | 1.346343 |
| O3 | C13 | 1.205238 |
| O4 | C21 | 1.362321 |
| O4 | C24 | 1.370255 |
| N5 | C18 | 1.148054 |
| C6 | C9 | 1.496385 |
| C6 | H30 | 1.085419 |
| C6 | C8 | 1.524166 |
| C6 | C7 | 1.487467 |
| C7 | C8 | 1.523090 |
| C7 | C12 | 1.510809 |
| C7 | C11 | 1.508246 |
| C8 | C13 | 1.467693 |
| C8 | H31 | 1.083436 |
| C9 | C10 | 1.464357 |
| C9 | H32 | 1.088587 |
| C10 | C14 | 1.504722 |
| C10 | C15 | 1.504558 |
| C11 | H34 | 1.086348 |
| C11 | H33 | 1.091453 |
| C11 | H35 | 1.091762 |
| C12 | H38 | 1.091851 |
| C12 | H36 | 1.091672 |
| C12 | H37 | 1.090721 |
| C14 | H41 | 1.091934 |
| C14 | H39 | 1.091097 |
| C14 | H40 | 1.090491 |
| C15 | H44 | 1.089332 |
| C15 | H42 | 1.091005 |
| C15 | H43 | 1.092186 |
| C16 | C17 | 1.510292 |
| C16 | C18 | 1.464215 |
| C16 | H45 | 1.094303 |
| C17 | C20 | 1.386480 |
| C17 | C19 | 1.390457 |
| C19 | H46 | 1.084181 |
| C19 | C21 | 1.387306 |
| C20 | C22 | 1.387852 |
| C20 | H47 | 1.082287 |
| C21 | C23 | 1.389991 |
| C22 | C23 | 1.384540 |
| C22 | H48 | 1.081989 |
| C23 | H49 | 1.082778 |
| C24 | C25 | 1.386996 |
| C24 | C26 | 1.389773 |
| C25 | H50 | 1.082987 |
| C25 | C27 | 1.387724 |
| C26 | H51 | 1.083092 |
| C26 | C28 | 1.386995 |
| C27 | C29 | 1.387651 |
| C27 | H52 | 1.082421 |
| C28 | C29 | 1.388632 |
| C28 | H53 | 1.082369 |
| C29 | H54 | 1.082029 |
Solvation input
| CPCM Dielectric | -0.03390854Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1285.32876101 | Eh |
| Nuclear Repulsion | 2765.47969892 | Eh |
| Electronic Energy | -4050.80845993 | Eh |
| One Electron Energy | -7245.00600575 | Eh |
| Two Electron Energy | 3194.19754582 | Eh |
| Potential Energy | -2565.01413419 | Eh |
| Kinetic Energy | 1279.68537318 | Eh |
| Virial Ratio | 2.00440998 | |
| Dispersion correction | -0.030839071 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.70789 | 17.34426 | -0.36363 |
| y | 10.29586 | -10.16279 | 0.13307 |
| z | -6.88296 | 6.91236 | 0.02939 |
| μ [Debye] | 0.98705 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32876101 | Eh |
| Final Single Point Energy | -1285.35960008 | |
| CPCM Dielectric | -0.03390854 | Eh |
| Nuclear Repulsion | 2765.47969892 | Eh |
| Dispersion correction | -0.030839071 | Eh |
Report data
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