GENERAL INFO
| Title: | Cyphenothrin_RS_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413348 |
| 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 | 1.424217 |
| O1 | C10 | 1.427957 |
| O2 | C13 | 1.346541 |
| O2 | C16 | 1.424648 |
| O3 | C13 | 1.205238 |
| O4 | C21 | 1.363265 |
| O4 | C24 | 1.369452 |
| N5 | C18 | 1.148375 |
| C6 | C9 | 1.496911 |
| C6 | H30 | 1.085553 |
| C6 | C7 | 1.488175 |
| C6 | C8 | 1.523466 |
| C7 | C8 | 1.522817 |
| C7 | C12 | 1.510569 |
| C7 | C11 | 1.508413 |
| C8 | C13 | 1.467584 |
| C8 | H31 | 1.083453 |
| C9 | C10 | 1.464309 |
| C9 | H32 | 1.089043 |
| C10 | C14 | 1.504557 |
| C10 | C15 | 1.504849 |
| C11 | H35 | 1.086494 |
| C11 | H34 | 1.091467 |
| C11 | H33 | 1.091797 |
| C12 | H38 | 1.091579 |
| C12 | H36 | 1.090578 |
| C12 | H37 | 1.091887 |
| C14 | H41 | 1.091080 |
| C14 | H39 | 1.090596 |
| C14 | H40 | 1.092174 |
| C15 | H42 | 1.089406 |
| C15 | H43 | 1.091382 |
| C15 | H44 | 1.092470 |
| C16 | H45 | 1.094437 |
| C16 | C18 | 1.464405 |
| C16 | C17 | 1.509624 |
| C17 | C20 | 1.387108 |
| C17 | C19 | 1.390240 |
| C19 | C21 | 1.385916 |
| C19 | H46 | 1.084469 |
| C20 | C22 | 1.388019 |
| C20 | H47 | 1.082253 |
| C21 | C23 | 1.391135 |
| C22 | H48 | 1.081993 |
| C22 | C23 | 1.385132 |
| C23 | H49 | 1.082650 |
| C24 | C26 | 1.387487 |
| C24 | C25 | 1.389299 |
| C25 | H50 | 1.083114 |
| C25 | C27 | 1.387442 |
| C26 | H51 | 1.082939 |
| C26 | C28 | 1.387772 |
| C27 | H52 | 1.082473 |
| C27 | C29 | 1.388658 |
| C28 | H53 | 1.082471 |
| C28 | C29 | 1.388002 |
| C29 | H54 | 1.082047 |
Solvation input
| CPCM Dielectric | -0.03416813Eh |
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 | -1285.32865152 | Eh |
| Nuclear Repulsion | 2750.48177433 | Eh |
| Electronic Energy | -4035.81042585 | Eh |
| One Electron Energy | -7214.57851523 | Eh |
| Two Electron Energy | 3178.76808938 | Eh |
| Potential Energy | -2565.00224921 | Eh |
| Kinetic Energy | 1279.67359769 | Eh |
| Virial Ratio | 2.00441914 | |
| Dispersion correction | -0.031145212 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.41045 | 14.44254 | 0.03208 |
| y | 19.07330 | -17.82277 | 1.25053 |
| z | -0.30217 | 0.76643 | 0.46427 |
| μ [Debye] | 3.39157 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32865152 | Eh |
| Final Single Point Energy | -1285.35979673 | |
| CPCM Dielectric | -0.03416813 | Eh |
| Nuclear Repulsion | 2750.48177433 | Eh |
| Dispersion correction | -0.031145212 | Eh |
Report data
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