GENERAL INFO
| Title: | Cyphenothrin_RR_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420529 |
| 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 | 1.413932 |
| O1 | C11 | 1.344305 |
| O2 | C11 | 1.205436 |
| O3 | C23 | 1.368281 |
| O3 | C20 | 1.365660 |
| N4 | C17 | 1.148289 |
| C5 | C6 | 1.496770 |
| C5 | C9 | 1.510290 |
| C5 | C7 | 1.520649 |
| C5 | C8 | 1.510005 |
| C6 | C10 | 1.475245 |
| C6 | H29 | 1.083525 |
| C6 | C7 | 1.523994 |
| C7 | C11 | 1.470008 |
| C7 | H30 | 1.084415 |
| C8 | H32 | 1.087659 |
| C8 | H31 | 1.091963 |
| C8 | H33 | 1.091881 |
| C9 | H34 | 1.089211 |
| C9 | H35 | 1.091779 |
| C9 | H36 | 1.092051 |
| C10 | C12 | 1.337858 |
| C10 | H37 | 1.085939 |
| C12 | C13 | 1.498821 |
| C12 | C14 | 1.499047 |
| C13 | H39 | 1.092609 |
| C13 | H38 | 1.093945 |
| C13 | H40 | 1.088162 |
| C14 | H41 | 1.092838 |
| C14 | H43 | 1.093900 |
| C14 | H42 | 1.090229 |
| C15 | C17 | 1.464755 |
| C15 | H44 | 1.095434 |
| C15 | C16 | 1.514889 |
| C16 | C18 | 1.385918 |
| C16 | C19 | 1.388682 |
| C18 | C20 | 1.387749 |
| C18 | H45 | 1.083306 |
| C19 | H46 | 1.082896 |
| C19 | C21 | 1.386105 |
| C20 | C22 | 1.385899 |
| C21 | C22 | 1.387387 |
| C21 | H47 | 1.081865 |
| C22 | H48 | 1.082636 |
| C23 | C24 | 1.390894 |
| C23 | C25 | 1.389396 |
| C24 | H49 | 1.082371 |
| C24 | C26 | 1.388304 |
| C25 | H50 | 1.083013 |
| C25 | C27 | 1.386690 |
| C26 | C28 | 1.387233 |
| C26 | H51 | 1.082516 |
| C27 | C28 | 1.388766 |
| C27 | H52 | 1.082499 |
| C28 | H53 | 1.081938 |
Solvation input
| CPCM Dielectric | -0.03196612Eh |
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 | -1210.10361433 | Eh |
| Nuclear Repulsion | 2641.25224731 | Eh |
| Electronic Energy | -3851.35586163 | Eh |
| One Electron Energy | -6893.61942296 | Eh |
| Two Electron Energy | 3042.26356132 | Eh |
| Potential Energy | -2414.81701316 | Eh |
| Kinetic Energy | 1204.71339884 | Eh |
| Virial Ratio | 2.00447427 | |
| Dispersion correction | -0.031896509 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.06606 | -27.76207 | 1.30399 |
| y | 8.86700 | -8.95937 | -0.09236 |
| z | 1.95235 | -2.71753 | -0.76518 |
| μ [Debye] | 3.85015 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10361433 | Eh |
| Final Single Point Energy | -1210.13551084 | |
| CPCM Dielectric | -0.03196612 | Eh |
| Nuclear Repulsion | 2641.25224731 | Eh |
| Dispersion correction | -0.031896509 | Eh |
Report data
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