GENERAL INFO
| Title: | Cyphenothrin_RS_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413364 |
| 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 | 1.424995 |
| O1 | C10 | 1.428097 |
| O2 | C13 | 1.347753 |
| O2 | C16 | 1.425648 |
| O3 | C13 | 1.204953 |
| O4 | C21 | 1.359203 |
| O4 | C24 | 1.370688 |
| N5 | C18 | 1.148304 |
| C6 | C9 | 1.496592 |
| C6 | H30 | 1.085432 |
| C6 | C8 | 1.522613 |
| C6 | C7 | 1.488480 |
| C7 | C12 | 1.510262 |
| C7 | C8 | 1.523728 |
| C7 | C11 | 1.508622 |
| C8 | C13 | 1.467647 |
| C8 | H31 | 1.083465 |
| C9 | H32 | 1.088698 |
| C9 | C10 | 1.463692 |
| C10 | C15 | 1.504639 |
| C10 | C14 | 1.504357 |
| C11 | H35 | 1.086421 |
| C11 | H33 | 1.091577 |
| C11 | H34 | 1.091421 |
| C12 | H36 | 1.090660 |
| C12 | H38 | 1.091627 |
| C12 | H37 | 1.091901 |
| C14 | H40 | 1.090747 |
| C14 | H39 | 1.091746 |
| C14 | H41 | 1.090690 |
| C15 | H44 | 1.091382 |
| C15 | H43 | 1.089288 |
| C15 | H42 | 1.092216 |
| C16 | C18 | 1.463954 |
| C16 | C17 | 1.508719 |
| C16 | H45 | 1.093576 |
| C17 | C20 | 1.387695 |
| C17 | C19 | 1.391626 |
| C19 | H46 | 1.082490 |
| C19 | C21 | 1.388694 |
| C20 | H47 | 1.082762 |
| C20 | C22 | 1.387939 |
| C21 | C23 | 1.391281 |
| C22 | C23 | 1.383223 |
| C22 | H48 | 1.081887 |
| C23 | H49 | 1.082876 |
| C24 | C25 | 1.389418 |
| C24 | C26 | 1.386526 |
| C25 | C27 | 1.387083 |
| C25 | H50 | 1.082998 |
| C26 | H51 | 1.082998 |
| C26 | C28 | 1.388357 |
| C27 | H52 | 1.082357 |
| C27 | C29 | 1.389085 |
| C28 | H53 | 1.082365 |
| C28 | C29 | 1.387385 |
| C29 | H54 | 1.082031 |
Solvation input
| CPCM Dielectric | -0.03300172Eh |
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 | -1285.32828104 | Eh |
| Nuclear Repulsion | 2781.98357830 | Eh |
| Electronic Energy | -4067.31185934 | Eh |
| One Electron Energy | -7277.57679976 | Eh |
| Two Electron Energy | 3210.26494042 | Eh |
| Potential Energy | -2565.00322997 | Eh |
| Kinetic Energy | 1279.67494893 | Eh |
| Virial Ratio | 2.00441779 | |
| Dispersion correction | -0.031440043 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.37368 | 13.66168 | 0.28800 |
| y | 17.72629 | -17.17950 | 0.54679 |
| z | -1.44649 | 0.97238 | -0.47411 |
| μ [Debye] | 1.97983 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32828104 | Eh |
| Final Single Point Energy | -1285.35972108 | |
| CPCM Dielectric | -0.03300172 | Eh |
| Nuclear Repulsion | 2781.9835783 | Eh |
| Dispersion correction | -0.031440043 | Eh |
Report data
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