GENERAL INFO
| Title: | Cyphenothrin_RS_CONF66_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413335 |
| 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 | C10 | 1.428456 |
| O1 | C9 | 1.425139 |
| O2 | C16 | 1.411371 |
| O2 | C13 | 1.351493 |
| O3 | C13 | 1.203507 |
| O4 | C24 | 1.372068 |
| O4 | C21 | 1.360554 |
| N5 | C18 | 1.148405 |
| C6 | H30 | 1.085509 |
| C6 | C7 | 1.488370 |
| C6 | C9 | 1.496848 |
| C6 | C8 | 1.520088 |
| C7 | C12 | 1.509881 |
| C7 | C11 | 1.508159 |
| C7 | C8 | 1.525267 |
| C8 | H31 | 1.083670 |
| C8 | C13 | 1.467248 |
| C9 | H32 | 1.088797 |
| C9 | C10 | 1.463225 |
| C10 | C14 | 1.504520 |
| C10 | C15 | 1.504294 |
| C11 | H35 | 1.087006 |
| C11 | H34 | 1.091457 |
| C11 | H33 | 1.091686 |
| C12 | H38 | 1.091599 |
| C12 | H36 | 1.090610 |
| C12 | H37 | 1.091882 |
| C14 | H41 | 1.092095 |
| C14 | H40 | 1.090540 |
| C14 | H39 | 1.090811 |
| C15 | H43 | 1.090966 |
| C15 | H42 | 1.089043 |
| C15 | H44 | 1.091904 |
| C16 | H45 | 1.095392 |
| C16 | C18 | 1.466303 |
| C16 | C17 | 1.518250 |
| C17 | C20 | 1.388831 |
| C17 | C19 | 1.387371 |
| C19 | H46 | 1.080792 |
| C19 | C21 | 1.391086 |
| C20 | C22 | 1.386276 |
| C20 | H47 | 1.083458 |
| C21 | C23 | 1.388941 |
| C22 | H48 | 1.082008 |
| C22 | C23 | 1.385035 |
| C23 | H49 | 1.082686 |
| C24 | C26 | 1.385811 |
| C24 | C25 | 1.389297 |
| C25 | H50 | 1.083162 |
| C25 | C27 | 1.387116 |
| C26 | H51 | 1.082817 |
| C26 | C28 | 1.388474 |
| C27 | C29 | 1.389366 |
| C27 | H52 | 1.082380 |
| C28 | C29 | 1.387397 |
| C28 | H53 | 1.082366 |
| C29 | H54 | 1.082078 |
Solvation input
| CPCM Dielectric | -0.03384611Eh |
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 | -1285.32726094 | Eh |
| Nuclear Repulsion | 2803.44448660 | Eh |
| Electronic Energy | -4088.77174754 | Eh |
| One Electron Energy | -7320.28817477 | Eh |
| Two Electron Energy | 3231.51642723 | Eh |
| Potential Energy | -2564.99772132 | Eh |
| Kinetic Energy | 1279.67046038 | Eh |
| Virial Ratio | 2.00442051 | |
| Dispersion correction | -0.031329237 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.71230 | 13.04118 | 0.32888 |
| y | 18.65941 | -17.82880 | 0.83060 |
| z | 2.62422 | -2.76322 | -0.13900 |
| μ [Debye] | 2.29802 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32726094 | Eh |
| Final Single Point Energy | -1285.35859018 | |
| CPCM Dielectric | -0.03384611 | Eh |
| Nuclear Repulsion | 2803.4444866 | Eh |
| Dispersion correction | -0.031329237 | Eh |
Report data
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