GENERAL INFO
| Title: | Cyphenothrin_RR_CONF446_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458712 |
| 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 | C15 | 1.416255 |
| O1 | C11 | 1.348875 |
| O2 | C11 | 1.204119 |
| O3 | C20 | 1.364327 |
| O3 | C23 | 1.370256 |
| N4 | C17 | 1.148733 |
| C5 | C9 | 1.510332 |
| C5 | C7 | 1.520358 |
| C5 | C8 | 1.509442 |
| C5 | C6 | 1.495952 |
| C6 | H29 | 1.084773 |
| C6 | C10 | 1.475675 |
| C6 | C7 | 1.523211 |
| C7 | C11 | 1.467809 |
| C7 | H30 | 1.084282 |
| C8 | H31 | 1.092023 |
| C8 | H32 | 1.087390 |
| C8 | H33 | 1.092020 |
| C9 | H36 | 1.091734 |
| C9 | H34 | 1.092033 |
| C9 | H35 | 1.089301 |
| C10 | H37 | 1.086083 |
| C10 | C12 | 1.337348 |
| C12 | C13 | 1.497912 |
| C12 | C14 | 1.499788 |
| C13 | H38 | 1.093545 |
| C13 | H39 | 1.088494 |
| C13 | H40 | 1.093399 |
| C14 | H43 | 1.093438 |
| C14 | H42 | 1.093461 |
| C14 | H41 | 1.090167 |
| C15 | H44 | 1.095027 |
| C15 | C17 | 1.465428 |
| C15 | C16 | 1.512490 |
| C16 | C18 | 1.387200 |
| C16 | C19 | 1.389186 |
| C18 | C20 | 1.387413 |
| C18 | H45 | 1.083814 |
| C19 | H46 | 1.082243 |
| C19 | C21 | 1.386611 |
| C20 | C22 | 1.389186 |
| C21 | H47 | 1.082020 |
| C21 | C22 | 1.386313 |
| C22 | H48 | 1.082809 |
| C23 | C24 | 1.387035 |
| C23 | C25 | 1.389646 |
| C24 | H49 | 1.082907 |
| C24 | C26 | 1.387866 |
| C25 | C27 | 1.387180 |
| C25 | H50 | 1.083101 |
| C26 | C28 | 1.387851 |
| C26 | H51 | 1.082393 |
| C27 | H52 | 1.082471 |
| C27 | C28 | 1.388636 |
| C28 | H53 | 1.082040 |
Solvation input
| CPCM Dielectric | -0.03086427Eh |
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 | -1210.10723684 | Eh |
| Nuclear Repulsion | 2378.04879961 | Eh |
| Electronic Energy | -3588.15603644 | Eh |
| One Electron Energy | -6367.47937880 | Eh |
| Two Electron Energy | 2779.32334235 | Eh |
| Potential Energy | -2414.80864578 | Eh |
| Kinetic Energy | 1204.70140894 | Eh |
| Virial Ratio | 2.00448728 | |
| Dispersion correction | -0.023958486 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.71943 | -24.08725 | 1.63218 |
| y | 28.71237 | -28.92902 | -0.21664 |
| z | 9.69665 | -8.87470 | 0.82195 |
| μ [Debye] | 4.67757 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10723684 | Eh |
| Final Single Point Energy | -1210.13119532 | |
| CPCM Dielectric | -0.03086427 | Eh |
| Nuclear Repulsion | 2378.04879961 | Eh |
| Dispersion correction | -0.023958486 | Eh |
Report data
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