GENERAL INFO
| Title: | Cyphenothrin_RR_CONF787_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413585 |
| 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 | C15 | 1.417255 |
| O1 | C11 | 1.346656 |
| O2 | C11 | 1.206000 |
| O3 | C20 | 1.362953 |
| O3 | C23 | 1.370743 |
| N4 | C17 | 1.148781 |
| C5 | C6 | 1.488598 |
| C5 | C9 | 1.509177 |
| C5 | C8 | 1.508111 |
| C5 | C7 | 1.524579 |
| C6 | C10 | 1.486227 |
| C6 | H29 | 1.088112 |
| C6 | C7 | 1.516787 |
| C7 | H30 | 1.084205 |
| C7 | C11 | 1.466625 |
| C8 | H33 | 1.092096 |
| C8 | H32 | 1.088354 |
| C8 | H31 | 1.091965 |
| C9 | H35 | 1.092118 |
| C9 | H36 | 1.090076 |
| C9 | H34 | 1.091788 |
| C10 | H37 | 1.086837 |
| C10 | C12 | 1.335450 |
| C12 | C14 | 1.497947 |
| C12 | C13 | 1.498524 |
| C13 | H39 | 1.092791 |
| C13 | H40 | 1.088971 |
| C13 | H38 | 1.094405 |
| C14 | H42 | 1.093264 |
| C14 | H43 | 1.093415 |
| C14 | H41 | 1.090132 |
| C15 | C17 | 1.469981 |
| C15 | C16 | 1.508226 |
| C15 | H44 | 1.094285 |
| C16 | C19 | 1.386704 |
| C16 | C18 | 1.390141 |
| C18 | H45 | 1.083781 |
| C18 | C20 | 1.385159 |
| C19 | H46 | 1.082617 |
| C19 | C21 | 1.388804 |
| C20 | C22 | 1.392039 |
| C21 | C22 | 1.384698 |
| C21 | H47 | 1.082066 |
| C22 | H48 | 1.082730 |
| C23 | C25 | 1.389675 |
| C23 | C24 | 1.386775 |
| C24 | C26 | 1.388122 |
| C24 | H49 | 1.082978 |
| C25 | C27 | 1.387112 |
| C25 | H50 | 1.083309 |
| C26 | H51 | 1.082571 |
| C26 | C28 | 1.387917 |
| C27 | C28 | 1.389115 |
| C27 | H52 | 1.082504 |
| C28 | H53 | 1.082062 |
Solvation input
| CPCM Dielectric | -0.03132930Eh |
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 | -1210.10660091 | Eh |
| Nuclear Repulsion | 2412.38476734 | Eh |
| Electronic Energy | -3622.49136825 | Eh |
| One Electron Energy | -6436.32783384 | Eh |
| Two Electron Energy | 2813.83646559 | Eh |
| Potential Energy | -2414.81279912 | Eh |
| Kinetic Energy | 1204.70619821 | Eh |
| Virial Ratio | 2.00448275 | |
| Dispersion correction | -0.024740033 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.89594 | -21.34005 | 0.55589 |
| y | 20.20780 | -21.03325 | -0.82544 |
| z | -1.00563 | -1.27178 | -2.27740 |
| μ [Debye] | 6.31724 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10660091 | Eh |
| Final Single Point Energy | -1210.13134095 | |
| CPCM Dielectric | -0.0313293 | Eh |
| Nuclear Repulsion | 2412.38476734 | Eh |
| Dispersion correction | -0.024740033 | Eh |
Report data
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