GENERAL INFO
| Title: | Cyphenothrin_RS_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459018 |
| 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 | C9 | 1.424010 |
| O1 | C10 | 1.427592 |
| O2 | C16 | 1.414355 |
| O2 | C13 | 1.342281 |
| O3 | C13 | 1.205381 |
| O4 | C24 | 1.370118 |
| O4 | C21 | 1.363899 |
| N5 | C18 | 1.148352 |
| C6 | C7 | 1.488642 |
| C6 | C9 | 1.497040 |
| C6 | C8 | 1.525032 |
| C6 | H30 | 1.085534 |
| C7 | C8 | 1.524364 |
| C7 | C12 | 1.511683 |
| C7 | C11 | 1.509231 |
| C8 | H31 | 1.083519 |
| C8 | C13 | 1.469727 |
| C9 | H32 | 1.088627 |
| C9 | C10 | 1.465399 |
| C10 | C15 | 1.505329 |
| C10 | C14 | 1.504804 |
| C11 | H33 | 1.085902 |
| C11 | H34 | 1.091901 |
| C11 | H35 | 1.091996 |
| C12 | H38 | 1.091809 |
| C12 | H37 | 1.090547 |
| C12 | H36 | 1.091597 |
| C14 | H39 | 1.090391 |
| C14 | H40 | 1.092264 |
| C14 | H41 | 1.090720 |
| C15 | H42 | 1.089184 |
| C15 | H43 | 1.091447 |
| C15 | H44 | 1.091924 |
| C16 | H45 | 1.096057 |
| C16 | C18 | 1.465322 |
| C16 | C17 | 1.515835 |
| C17 | C20 | 1.388676 |
| C17 | C19 | 1.385430 |
| C19 | H46 | 1.082666 |
| C19 | C21 | 1.388472 |
| C20 | C22 | 1.386259 |
| C20 | H47 | 1.083136 |
| C21 | C23 | 1.387160 |
| C22 | C23 | 1.386586 |
| C22 | H48 | 1.081938 |
| C23 | H49 | 1.082665 |
| C24 | C26 | 1.391266 |
| C24 | C25 | 1.387493 |
| C25 | C27 | 1.387829 |
| C25 | H50 | 1.082952 |
| C26 | C28 | 1.387414 |
| C26 | H51 | 1.082859 |
| C27 | C29 | 1.387796 |
| C27 | H52 | 1.082392 |
| C28 | C29 | 1.388818 |
| C28 | H53 | 1.082524 |
| C29 | H54 | 1.082068 |
Solvation input
| CPCM Dielectric | -0.03676253Eh |
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 | -1285.32442972 | Eh |
| Nuclear Repulsion | 2846.04239869 | Eh |
| Electronic Energy | -4131.36682840 | Eh |
| One Electron Energy | -7405.25581245 | Eh |
| Two Electron Energy | 3273.88898405 | Eh |
| Potential Energy | -2564.99644835 | Eh |
| Kinetic Energy | 1279.67201864 | Eh |
| Virial Ratio | 2.00441708 | |
| Dispersion correction | -0.034544140 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.38307 | 13.92873 | 0.54566 |
| y | 14.03777 | -13.65467 | 0.38309 |
| z | 2.87713 | -1.47434 | 1.40279 |
| μ [Debye] | 3.94783 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32442972 | Eh |
| Final Single Point Energy | -1285.35897386 | |
| CPCM Dielectric | -0.03676253 | Eh |
| Nuclear Repulsion | 2846.04239869 | Eh |
| Dispersion correction | -0.034544140 | Eh |
Report data
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