GENERAL INFO
| Title: | Cyphenothrin_RR_CONF460_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458719 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.418010 |
| O1 | C11 | 1.348993 |
| O2 | C11 | 1.204782 |
| O3 | C23 | 1.368183 |
| O3 | C20 | 1.365677 |
| N4 | C17 | 1.148366 |
| C5 | C9 | 1.509998 |
| C5 | C7 | 1.523264 |
| C5 | C8 | 1.509310 |
| C5 | C6 | 1.488617 |
| C6 | C10 | 1.486717 |
| C6 | H29 | 1.088272 |
| C6 | C7 | 1.520263 |
| C7 | H30 | 1.083878 |
| C7 | C11 | 1.466724 |
| C8 | H33 | 1.092139 |
| C8 | H31 | 1.091866 |
| C8 | H32 | 1.087307 |
| C9 | H35 | 1.092123 |
| C9 | H36 | 1.090154 |
| C9 | H34 | 1.091702 |
| C10 | H37 | 1.086978 |
| C10 | C12 | 1.335568 |
| C12 | C13 | 1.497365 |
| C12 | C14 | 1.498397 |
| C13 | H39 | 1.088231 |
| C13 | H38 | 1.093004 |
| C13 | H40 | 1.093631 |
| C14 | H43 | 1.093159 |
| C14 | H41 | 1.093575 |
| C14 | H42 | 1.090073 |
| C15 | C17 | 1.465178 |
| C15 | H44 | 1.095268 |
| C15 | C16 | 1.511266 |
| C16 | C19 | 1.386240 |
| C16 | C18 | 1.390396 |
| C18 | H45 | 1.083643 |
| C18 | C20 | 1.384334 |
| C19 | C21 | 1.389336 |
| C19 | H46 | 1.082569 |
| C20 | C22 | 1.391096 |
| C21 | C22 | 1.384812 |
| C21 | H47 | 1.081947 |
| C22 | H48 | 1.083066 |
| C23 | C25 | 1.389755 |
| C23 | C24 | 1.388280 |
| C24 | H49 | 1.082928 |
| C24 | C26 | 1.387035 |
| C25 | C27 | 1.387920 |
| C25 | H50 | 1.083032 |
| C26 | C28 | 1.388313 |
| C26 | H51 | 1.082466 |
| C27 | H52 | 1.082500 |
| C27 | C28 | 1.388165 |
| C28 | H53 | 1.082042 |
Solvation input
| CPCM Dielectric | -0.02955454Eh |
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 | -1210.10578206 | Eh |
| Nuclear Repulsion | 2435.62721091 | Eh |
| Electronic Energy | -3645.73299296 | Eh |
| One Electron Energy | -6482.71258177 | Eh |
| Two Electron Energy | 2836.97958881 | Eh |
| Potential Energy | -2414.81183057 | Eh |
| Kinetic Energy | 1204.70604851 | Eh |
| Virial Ratio | 2.00448220 | |
| Dispersion correction | -0.025261773 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.73160 | -20.22707 | 0.50453 |
| y | 23.55208 | -23.34239 | 0.20968 |
| z | -0.22498 | -0.93508 | -1.16005 |
| μ [Debye] | 3.25929 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10578206 | Eh |
| Final Single Point Energy | -1210.13104383 | |
| CPCM Dielectric | -0.02955454 | Eh |
| Nuclear Repulsion | 2435.62721091 | Eh |
| Dispersion correction | -0.025261773 | Eh |
Report data
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