GENERAL INFO
| Title: | Cyphenothrin_RS_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413358 |
| 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 | C10 | 1.428687 |
| O1 | C9 | 1.425123 |
| O2 | C13 | 1.347601 |
| O2 | C16 | 1.420977 |
| O3 | C13 | 1.204813 |
| O4 | C21 | 1.364586 |
| O4 | C24 | 1.369667 |
| N5 | C18 | 1.148674 |
| C6 | H30 | 1.085581 |
| C6 | C9 | 1.496975 |
| C6 | C8 | 1.519352 |
| C6 | C7 | 1.488879 |
| C7 | C8 | 1.525365 |
| C7 | C12 | 1.509786 |
| C7 | C11 | 1.508336 |
| C8 | C13 | 1.466224 |
| C8 | H31 | 1.083704 |
| C9 | C10 | 1.462817 |
| C9 | H32 | 1.089006 |
| C10 | C15 | 1.504758 |
| C10 | C14 | 1.504592 |
| C11 | H33 | 1.087259 |
| C11 | H34 | 1.091758 |
| C11 | H35 | 1.091468 |
| C12 | H37 | 1.090706 |
| C12 | H36 | 1.091663 |
| C12 | H38 | 1.091938 |
| C14 | H41 | 1.092104 |
| C14 | H40 | 1.090857 |
| C14 | H39 | 1.091206 |
| C15 | H42 | 1.092106 |
| C15 | H44 | 1.091283 |
| C15 | H43 | 1.089340 |
| C16 | H45 | 1.093102 |
| C16 | C17 | 1.512936 |
| C16 | C18 | 1.468050 |
| C17 | C19 | 1.385242 |
| C17 | C20 | 1.391424 |
| C19 | H46 | 1.083261 |
| C19 | C21 | 1.389274 |
| C20 | C22 | 1.385213 |
| C20 | H47 | 1.082824 |
| C21 | C23 | 1.386054 |
| C22 | C23 | 1.387193 |
| C22 | H48 | 1.082028 |
| C23 | H49 | 1.082674 |
| C24 | C26 | 1.387634 |
| C24 | C25 | 1.390507 |
| C25 | C27 | 1.387405 |
| C25 | H50 | 1.083081 |
| C26 | H51 | 1.083084 |
| C26 | C28 | 1.387371 |
| C27 | H52 | 1.082714 |
| C27 | C29 | 1.388483 |
| C28 | H53 | 1.082549 |
| C28 | C29 | 1.388119 |
| C29 | H54 | 1.082018 |
Solvation input
| CPCM Dielectric | -0.03534684Eh |
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 | -1285.32666736 | Eh |
| Nuclear Repulsion | 2805.97920639 | Eh |
| Electronic Energy | -4091.30587375 | Eh |
| One Electron Energy | -7326.85050914 | Eh |
| Two Electron Energy | 3235.54463539 | Eh |
| Potential Energy | -2565.01231959 | Eh |
| Kinetic Energy | 1279.68565223 | Eh |
| Virial Ratio | 2.00440813 | |
| Dispersion correction | -0.030926174 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.59708 | 15.46301 | -1.13408 |
| y | 13.89868 | -15.26953 | -1.37084 |
| z | 1.85510 | 0.13007 | 1.98517 |
| μ [Debye] | 6.77580 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32666736 | Eh |
| Final Single Point Energy | -1285.35759353 | |
| CPCM Dielectric | -0.03534684 | Eh |
| Nuclear Repulsion | 2805.97920639 | Eh |
| Dispersion correction | -0.030926174 | Eh |
Report data
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