GENERAL INFO
| Title: | Cyphenothrin_RR_CONF179_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420577 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.346855 |
| O1 | C15 | 1.418344 |
| O2 | C11 | 1.204267 |
| O3 | C20 | 1.361927 |
| O3 | C23 | 1.369866 |
| N4 | C17 | 1.148320 |
| C5 | C7 | 1.525849 |
| C5 | C8 | 1.508434 |
| C5 | C6 | 1.497563 |
| C5 | C9 | 1.507766 |
| C6 | C7 | 1.506783 |
| C6 | H29 | 1.087079 |
| C6 | C10 | 1.486761 |
| C7 | H30 | 1.084995 |
| C7 | C11 | 1.469072 |
| C8 | H33 | 1.092405 |
| C8 | H32 | 1.091902 |
| C8 | H31 | 1.088095 |
| C9 | H35 | 1.092545 |
| C9 | H36 | 1.089672 |
| C9 | H34 | 1.091840 |
| C10 | C12 | 1.335199 |
| C10 | H37 | 1.086481 |
| C12 | C14 | 1.498156 |
| C12 | C13 | 1.497251 |
| C13 | H38 | 1.093465 |
| C13 | H39 | 1.093229 |
| C13 | H40 | 1.089126 |
| C14 | H41 | 1.093295 |
| C14 | H42 | 1.093324 |
| C14 | H43 | 1.090110 |
| C15 | C16 | 1.513439 |
| C15 | H44 | 1.095321 |
| C15 | C17 | 1.464604 |
| C16 | C19 | 1.389458 |
| C16 | C18 | 1.386909 |
| C18 | C20 | 1.389872 |
| C18 | H45 | 1.083381 |
| C19 | C21 | 1.386363 |
| C19 | H46 | 1.082472 |
| C20 | C22 | 1.388088 |
| C21 | H47 | 1.081996 |
| C21 | C22 | 1.385961 |
| C22 | H48 | 1.082702 |
| C23 | C25 | 1.389593 |
| C23 | C24 | 1.387253 |
| C24 | H49 | 1.082833 |
| C24 | C26 | 1.387755 |
| C25 | H50 | 1.082998 |
| C25 | C27 | 1.387183 |
| C26 | H51 | 1.082376 |
| C26 | C28 | 1.387638 |
| C27 | C28 | 1.388715 |
| C27 | H52 | 1.082345 |
| C28 | H53 | 1.082064 |
Solvation input
| CPCM Dielectric | -0.03003268Eh |
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 | -1210.10606993 | Eh |
| Nuclear Repulsion | 2451.95862844 | Eh |
| Electronic Energy | -3662.06469837 | Eh |
| One Electron Energy | -6515.22296482 | Eh |
| Two Electron Energy | 2853.15826644 | Eh |
| Potential Energy | -2414.81802902 | Eh |
| Kinetic Energy | 1204.71195909 | Eh |
| Virial Ratio | 2.00447751 | |
| Dispersion correction | -0.026070021 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.46154 | -29.61881 | 1.84273 |
| y | 23.46795 | -23.26276 | 0.20519 |
| z | 16.30302 | -15.06136 | 1.24166 |
| μ [Debye] | 5.67196 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10606993 | Eh |
| Final Single Point Energy | -1210.13213995 | |
| CPCM Dielectric | -0.03003268 | Eh |
| Nuclear Repulsion | 2451.95862844 | Eh |
| Dispersion correction | -0.026070021 | Eh |
Report data
This HTML file
