GENERAL INFO
| Title: | Cyphenothrin_RR_CONF681_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413606 |
| 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 | 1.417801 |
| O1 | C11 | 1.347711 |
| O2 | C11 | 1.205156 |
| O3 | C20 | 1.362318 |
| O3 | C23 | 1.370096 |
| N4 | C17 | 1.148734 |
| C5 | C7 | 1.525114 |
| C5 | C9 | 1.509272 |
| C5 | C8 | 1.508182 |
| C5 | C6 | 1.490008 |
| C6 | H29 | 1.088029 |
| C6 | C10 | 1.486354 |
| C6 | C7 | 1.513243 |
| C7 | H30 | 1.084323 |
| C7 | C11 | 1.468612 |
| C8 | H33 | 1.088696 |
| C8 | H32 | 1.091949 |
| C8 | H31 | 1.091926 |
| C9 | H36 | 1.090222 |
| C9 | H34 | 1.091640 |
| C9 | H35 | 1.092090 |
| C10 | C12 | 1.335337 |
| C10 | H37 | 1.086708 |
| C12 | C13 | 1.497511 |
| C12 | C14 | 1.498038 |
| C13 | H38 | 1.093148 |
| C13 | H39 | 1.088585 |
| C13 | H40 | 1.093638 |
| C14 | H43 | 1.093275 |
| C14 | H41 | 1.090032 |
| C14 | H42 | 1.093360 |
| C15 | C17 | 1.469152 |
| C15 | C16 | 1.507911 |
| C15 | H44 | 1.093443 |
| C16 | C19 | 1.390629 |
| C16 | C18 | 1.386321 |
| C18 | C20 | 1.388704 |
| C18 | H45 | 1.083689 |
| C19 | H46 | 1.082447 |
| C19 | C21 | 1.385833 |
| C20 | C22 | 1.388275 |
| C21 | C22 | 1.387964 |
| C21 | H47 | 1.082007 |
| C22 | H48 | 1.082660 |
| C23 | C24 | 1.389302 |
| C23 | C25 | 1.386674 |
| C24 | C26 | 1.387240 |
| C24 | H49 | 1.083110 |
| C25 | C27 | 1.388058 |
| C25 | H50 | 1.082884 |
| C26 | H51 | 1.082389 |
| C26 | C28 | 1.388924 |
| C27 | C28 | 1.387701 |
| C27 | H52 | 1.082344 |
| C28 | H53 | 1.082026 |
Solvation input
| CPCM Dielectric | -0.03060221Eh |
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 | -1210.10638921 | Eh |
| Nuclear Repulsion | 2379.89673402 | Eh |
| Electronic Energy | -3590.00312323 | Eh |
| One Electron Energy | -6371.04160327 | Eh |
| Two Electron Energy | 2781.03848004 | Eh |
| Potential Energy | -2414.81699322 | Eh |
| Kinetic Energy | 1204.71060401 | Eh |
| Virial Ratio | 2.00447891 | |
| Dispersion correction | -0.024385517 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.54891 | -22.17417 | 2.37473 |
| y | 24.09981 | -25.71344 | -1.61363 |
| z | 11.04005 | -10.68716 | 0.35289 |
| μ [Debye] | 7.35265 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10638921 | Eh |
| Final Single Point Energy | -1210.13077472 | |
| CPCM Dielectric | -0.03060221 | Eh |
| Nuclear Repulsion | 2379.89673402 | Eh |
| Dispersion correction | -0.024385517 | Eh |
Report data
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