GENERAL INFO
| Title: | Cyphenothrin_RS_CONF142_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420195 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.424527 |
| O1 | C10 | 1.427070 |
| O2 | C13 | 1.341578 |
| O2 | C16 | 1.422290 |
| O3 | C13 | 1.206397 |
| O4 | C21 | 1.363261 |
| O4 | C24 | 1.370762 |
| N5 | C18 | 1.148881 |
| C6 | C9 | 1.496864 |
| C6 | H30 | 1.085577 |
| C6 | C8 | 1.523703 |
| C6 | C7 | 1.489380 |
| C7 | C11 | 1.510136 |
| C7 | C8 | 1.522790 |
| C7 | C12 | 1.512088 |
| C8 | H31 | 1.083667 |
| C8 | C13 | 1.469391 |
| C9 | H32 | 1.089008 |
| C9 | C10 | 1.466392 |
| C10 | C15 | 1.505996 |
| C10 | C14 | 1.504136 |
| C11 | H33 | 1.091956 |
| C11 | H35 | 1.086002 |
| C11 | H34 | 1.091719 |
| C12 | H37 | 1.091853 |
| C12 | H36 | 1.090819 |
| C12 | H38 | 1.091892 |
| C14 | H41 | 1.090888 |
| C14 | H40 | 1.090380 |
| C14 | H39 | 1.092561 |
| C15 | H44 | 1.089411 |
| C15 | H42 | 1.091555 |
| C15 | H43 | 1.092210 |
| C16 | C18 | 1.467952 |
| C16 | H45 | 1.093656 |
| C16 | C17 | 1.506487 |
| C17 | C20 | 1.390161 |
| C17 | C19 | 1.387012 |
| C19 | C21 | 1.388509 |
| C19 | H46 | 1.083640 |
| C20 | C22 | 1.385635 |
| C20 | H47 | 1.082826 |
| C21 | C23 | 1.388682 |
| C22 | C23 | 1.387586 |
| C22 | H48 | 1.082050 |
| C23 | H49 | 1.082801 |
| C24 | C26 | 1.386753 |
| C24 | C25 | 1.389734 |
| C25 | H50 | 1.083179 |
| C25 | C27 | 1.387135 |
| C26 | C28 | 1.387989 |
| C26 | H51 | 1.082912 |
| C27 | C29 | 1.388893 |
| C27 | H52 | 1.082471 |
| C28 | C29 | 1.387854 |
| C28 | H53 | 1.082411 |
| C29 | H54 | 1.082085 |
Solvation input
| CPCM Dielectric | -0.03708709Eh |
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 | -1285.32623258 | Eh |
| Nuclear Repulsion | 2709.05570828 | Eh |
| Electronic Energy | -3994.38194086 | Eh |
| One Electron Energy | -7131.18612821 | Eh |
| Two Electron Energy | 3136.80418736 | Eh |
| Potential Energy | -2564.99264504 | Eh |
| Kinetic Energy | 1279.66641246 | Eh |
| Virial Ratio | 2.00442289 | |
| Dispersion correction | -0.030432237 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.55551 | 14.32515 | 1.76965 |
| y | 15.11536 | -12.75464 | 2.36072 |
| z | -5.84427 | 6.18531 | 0.34104 |
| μ [Debye] | 7.54917 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32623258 | Eh |
| Final Single Point Energy | -1285.35666482 | |
| CPCM Dielectric | -0.03708709 | Eh |
| Nuclear Repulsion | 2709.05570828 | Eh |
| Dispersion correction | -0.030432237 | Eh |
Report data
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