GENERAL INFO
| Title: | Cyphenothrin_RS_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459004 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C10 | 1.429281 |
| O1 | C9 | 1.425137 |
| O2 | C13 | 1.340421 |
| O2 | C16 | 1.417335 |
| O3 | C13 | 1.206465 |
| O4 | C21 | 1.360958 |
| O4 | C24 | 1.372833 |
| N5 | C18 | 1.148742 |
| C6 | C7 | 1.489088 |
| C6 | H30 | 1.085483 |
| C6 | C9 | 1.495959 |
| C6 | C8 | 1.523158 |
| C7 | C12 | 1.511198 |
| C7 | C8 | 1.524291 |
| C7 | C11 | 1.509701 |
| C8 | C13 | 1.469770 |
| C8 | H31 | 1.083607 |
| C9 | H32 | 1.088413 |
| C9 | C10 | 1.464766 |
| C10 | C15 | 1.504612 |
| C10 | C14 | 1.504180 |
| C11 | H35 | 1.091532 |
| C11 | H33 | 1.085767 |
| C11 | H34 | 1.091946 |
| C12 | H36 | 1.091928 |
| C12 | H38 | 1.090678 |
| C12 | H37 | 1.091768 |
| C14 | H39 | 1.090535 |
| C14 | H40 | 1.092526 |
| C14 | H41 | 1.090505 |
| C15 | H44 | 1.089260 |
| C15 | H43 | 1.092180 |
| C15 | H42 | 1.091856 |
| C16 | C18 | 1.468626 |
| C16 | H45 | 1.093719 |
| C16 | C17 | 1.508724 |
| C17 | C19 | 1.390748 |
| C17 | C20 | 1.386399 |
| C19 | C21 | 1.387272 |
| C19 | H46 | 1.082422 |
| C20 | C22 | 1.388933 |
| C20 | H47 | 1.082466 |
| C21 | C23 | 1.391409 |
| C22 | H48 | 1.081917 |
| C22 | C23 | 1.383208 |
| C23 | H49 | 1.082733 |
| C24 | C25 | 1.389421 |
| C24 | C26 | 1.386184 |
| C25 | H50 | 1.083433 |
| C25 | C27 | 1.387235 |
| C26 | H51 | 1.082968 |
| C26 | C28 | 1.388847 |
| C27 | H52 | 1.082405 |
| C27 | C29 | 1.389256 |
| C28 | H53 | 1.082429 |
| C28 | C29 | 1.387445 |
| C29 | H54 | 1.081987 |
Solvation input
| CPCM Dielectric | -0.03696643Eh |
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 | -1285.32632380 | Eh |
| Nuclear Repulsion | 2896.09664832 | Eh |
| Electronic Energy | -4181.42297213 | Eh |
| One Electron Energy | -7505.43499979 | Eh |
| Two Electron Energy | 3324.01202767 | Eh |
| Potential Energy | -2565.00454652 | Eh |
| Kinetic Energy | 1279.67822272 | Eh |
| Virial Ratio | 2.00441369 | |
| Dispersion correction | -0.036238009 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.13647 | 8.81746 | 0.68099 |
| y | 15.75780 | -15.33150 | 0.42630 |
| z | 5.08640 | -2.80578 | 2.28062 |
| μ [Debye] | 6.14606 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.3263238 | Eh |
| Final Single Point Energy | -1285.36256181 | |
| CPCM Dielectric | -0.03696643 | Eh |
| Nuclear Repulsion | 2896.09664832 | Eh |
| Dispersion correction | -0.036238009 | Eh |
Report data
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