GENERAL INFO
| Title: | Cyphenothrin_RR_CONF755_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413588 |
| 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 | 1.339765 |
| O1 | C15 | 1.418886 |
| O2 | C11 | 1.206026 |
| O3 | C23 | 1.373370 |
| O3 | C20 | 1.360975 |
| N4 | C17 | 1.148688 |
| C5 | C6 | 1.499830 |
| C5 | C7 | 1.522019 |
| C5 | C9 | 1.509531 |
| C5 | C8 | 1.510290 |
| C6 | C7 | 1.517374 |
| C6 | C10 | 1.475778 |
| C6 | H29 | 1.083557 |
| C7 | H30 | 1.084757 |
| C7 | C11 | 1.471974 |
| C8 | H31 | 1.091862 |
| C8 | H32 | 1.092060 |
| C8 | H33 | 1.088137 |
| C9 | H34 | 1.089278 |
| C9 | H36 | 1.091831 |
| C9 | H35 | 1.091593 |
| C10 | H37 | 1.086223 |
| C10 | C12 | 1.337696 |
| C12 | C13 | 1.498546 |
| C12 | C14 | 1.499924 |
| C13 | H38 | 1.093033 |
| C13 | H40 | 1.088583 |
| C13 | H39 | 1.094048 |
| C14 | H41 | 1.093538 |
| C14 | H42 | 1.090185 |
| C14 | H43 | 1.093527 |
| C15 | C16 | 1.507712 |
| C15 | H44 | 1.094129 |
| C15 | C17 | 1.468716 |
| C16 | C19 | 1.385322 |
| C16 | C18 | 1.390984 |
| C18 | H45 | 1.083839 |
| C18 | C20 | 1.385736 |
| C19 | H46 | 1.082355 |
| C19 | C21 | 1.389620 |
| C20 | C22 | 1.391856 |
| C21 | C22 | 1.383225 |
| C21 | H47 | 1.081861 |
| C22 | H48 | 1.082638 |
| C23 | C25 | 1.385586 |
| C23 | C24 | 1.389293 |
| C24 | H49 | 1.083425 |
| C24 | C26 | 1.386936 |
| C25 | H50 | 1.082901 |
| C25 | C27 | 1.388995 |
| C26 | C28 | 1.389469 |
| C26 | H51 | 1.082553 |
| C27 | H52 | 1.082434 |
| C27 | C28 | 1.387434 |
| C28 | H53 | 1.082139 |
Solvation input
| CPCM Dielectric | -0.03420106Eh |
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 | -1210.10557160 | Eh |
| Nuclear Repulsion | 2568.33864752 | Eh |
| Electronic Energy | -3778.44421912 | Eh |
| One Electron Energy | -6747.44988700 | Eh |
| Two Electron Energy | 2969.00566788 | Eh |
| Potential Energy | -2414.81480977 | Eh |
| Kinetic Energy | 1204.70923818 | Eh |
| Virial Ratio | 2.00447937 | |
| Dispersion correction | -0.028377181 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.58532 | -29.65672 | 1.92860 |
| y | 6.89146 | -7.99118 | -1.09971 |
| z | -7.76529 | 5.91463 | -1.85066 |
| μ [Debye] | 7.34655 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.1055716 | Eh |
| Final Single Point Energy | -1210.13394878 | |
| CPCM Dielectric | -0.03420106 | Eh |
| Nuclear Repulsion | 2568.33864752 | Eh |
| Dispersion correction | -0.028377181 | Eh |
Report data
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