GENERAL INFO
| Title: | Cyphenothrin_RR_CONF497_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413638 |
| 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 | 1.347227 |
| O1 | C15 | 1.424250 |
| O2 | C11 | 1.205440 |
| O3 | C23 | 1.368379 |
| O3 | C20 | 1.362720 |
| N4 | C17 | 1.148561 |
| C5 | C9 | 1.509806 |
| C5 | C7 | 1.525016 |
| C5 | C8 | 1.509247 |
| C5 | C6 | 1.487731 |
| C6 | C10 | 1.486075 |
| C6 | H29 | 1.087974 |
| C6 | C7 | 1.519001 |
| C7 | H30 | 1.083959 |
| C7 | C11 | 1.466812 |
| C8 | H32 | 1.091767 |
| C8 | H31 | 1.092017 |
| C8 | H33 | 1.087814 |
| C9 | H36 | 1.092144 |
| C9 | H34 | 1.090176 |
| C9 | H35 | 1.091624 |
| C10 | H37 | 1.086710 |
| C10 | C12 | 1.335463 |
| C12 | C13 | 1.497649 |
| C12 | C14 | 1.497788 |
| C13 | H38 | 1.088692 |
| C13 | H40 | 1.092939 |
| C13 | H39 | 1.093764 |
| C14 | H42 | 1.093226 |
| C14 | H43 | 1.093494 |
| C14 | H41 | 1.090127 |
| C15 | C17 | 1.465065 |
| C15 | H44 | 1.094586 |
| C15 | C16 | 1.509370 |
| C16 | C18 | 1.389837 |
| C16 | C19 | 1.387173 |
| C18 | C20 | 1.385505 |
| C18 | H45 | 1.084306 |
| C19 | H46 | 1.082164 |
| C19 | C21 | 1.388138 |
| C20 | C22 | 1.391188 |
| C21 | H47 | 1.081971 |
| C21 | C22 | 1.385447 |
| C22 | H48 | 1.082653 |
| C23 | C24 | 1.389725 |
| C23 | C25 | 1.387573 |
| C24 | H49 | 1.082948 |
| C24 | C26 | 1.387526 |
| C25 | H50 | 1.082934 |
| C25 | C27 | 1.387221 |
| C26 | C28 | 1.388618 |
| C26 | H51 | 1.082436 |
| C27 | C28 | 1.388037 |
| C27 | H52 | 1.082384 |
| C28 | H53 | 1.081979 |
Solvation input
| CPCM Dielectric | -0.02872348Eh |
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 | -1210.10603970 | Eh |
| Nuclear Repulsion | 2421.38641914 | Eh |
| Electronic Energy | -3631.49245884 | Eh |
| One Electron Energy | -6454.29501923 | Eh |
| Two Electron Energy | 2822.80256039 | Eh |
| Potential Energy | -2414.81117788 | Eh |
| Kinetic Energy | 1204.70513817 | Eh |
| Virial Ratio | 2.00448317 | |
| Dispersion correction | -0.025064558 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.05329 | -18.56763 | 0.48566 |
| y | 26.91360 | -26.63047 | 0.28313 |
| z | -2.94583 | 1.42744 | -1.51839 |
| μ [Debye] | 4.11547 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.1060397 | Eh |
| Final Single Point Energy | -1210.13110426 | |
| CPCM Dielectric | -0.02872348 | Eh |
| Nuclear Repulsion | 2421.38641914 | Eh |
| Dispersion correction | -0.025064558 | Eh |
Report data
This HTML file
