GENERAL INFO
| Title: | Cyphenothrin_RR_CONF246_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458634 |
| 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 | C11 | 1.348407 |
| O1 | C15 | 1.421367 |
| O2 | C11 | 1.204407 |
| O3 | C23 | 1.372490 |
| O3 | C20 | 1.361080 |
| N4 | C17 | 1.148594 |
| C5 | C8 | 1.509340 |
| C5 | C6 | 1.496222 |
| C5 | C7 | 1.518408 |
| C5 | C9 | 1.510556 |
| C6 | C7 | 1.526924 |
| C6 | C10 | 1.475139 |
| C6 | H29 | 1.084747 |
| C7 | H30 | 1.083999 |
| C7 | C11 | 1.468704 |
| C8 | H31 | 1.092014 |
| C8 | H33 | 1.087239 |
| C8 | H32 | 1.091838 |
| C9 | H35 | 1.091798 |
| C9 | H36 | 1.089254 |
| C9 | H34 | 1.091745 |
| C10 | C12 | 1.337566 |
| C10 | H37 | 1.085969 |
| C12 | C13 | 1.498261 |
| C12 | C14 | 1.499815 |
| C13 | H38 | 1.094009 |
| C13 | H40 | 1.088534 |
| C13 | H39 | 1.093004 |
| C14 | H43 | 1.093434 |
| C14 | H41 | 1.093508 |
| C14 | H42 | 1.090147 |
| C15 | C17 | 1.465345 |
| C15 | C16 | 1.508734 |
| C15 | H44 | 1.094207 |
| C16 | C19 | 1.385926 |
| C16 | C18 | 1.391957 |
| C18 | H45 | 1.084006 |
| C18 | C20 | 1.386848 |
| C19 | H46 | 1.082387 |
| C19 | C21 | 1.389267 |
| C20 | C22 | 1.391693 |
| C21 | H47 | 1.081964 |
| C21 | C22 | 1.383041 |
| C22 | H48 | 1.082853 |
| C23 | C25 | 1.385850 |
| C23 | C24 | 1.389286 |
| C24 | H49 | 1.083211 |
| C24 | C26 | 1.386909 |
| C25 | H50 | 1.082816 |
| C25 | C27 | 1.388629 |
| C26 | H51 | 1.082406 |
| C26 | C28 | 1.389273 |
| C27 | H52 | 1.082385 |
| C27 | C28 | 1.387521 |
| C28 | H53 | 1.082077 |
Solvation input
| CPCM Dielectric | -0.02981843Eh |
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 | -1210.10749045 | Eh |
| Nuclear Repulsion | 2434.06118145 | Eh |
| Electronic Energy | -3644.16867190 | Eh |
| One Electron Energy | -6479.71250199 | Eh |
| Two Electron Energy | 2835.54383009 | Eh |
| Potential Energy | -2414.80183567 | Eh |
| Kinetic Energy | 1204.69434522 | Eh |
| Virial Ratio | 2.00449338 | |
| Dispersion correction | -0.024152304 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.38479 | -25.63158 | 0.75321 |
| y | 28.71967 | -28.02464 | 0.69503 |
| z | -2.30919 | 1.22536 | -1.08383 |
| μ [Debye] | 3.79151 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10749045 | Eh |
| Final Single Point Energy | -1210.13164275 | |
| CPCM Dielectric | -0.02981843 | Eh |
| Nuclear Repulsion | 2434.06118145 | Eh |
| Dispersion correction | -0.024152304 | Eh |
Report data
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