GENERAL INFO
| Title: | Cyphenothrin_RS_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420174 |
| 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 | 1.428533 |
| O1 | C9 | 1.424902 |
| O2 | C13 | 1.348122 |
| O2 | C16 | 1.421134 |
| O3 | C13 | 1.204717 |
| O4 | C21 | 1.364149 |
| O4 | C24 | 1.369613 |
| N5 | C18 | 1.148918 |
| C6 | H30 | 1.085624 |
| C6 | C9 | 1.497286 |
| C6 | C8 | 1.519775 |
| C6 | C7 | 1.488677 |
| C7 | C8 | 1.525368 |
| C7 | C12 | 1.509898 |
| C7 | C11 | 1.508349 |
| C8 | C13 | 1.466149 |
| C8 | H31 | 1.083658 |
| C9 | C10 | 1.463096 |
| C9 | H32 | 1.089106 |
| C10 | C15 | 1.504843 |
| C10 | C14 | 1.504684 |
| C11 | H33 | 1.087138 |
| C11 | H34 | 1.091614 |
| C11 | H35 | 1.091513 |
| C12 | H36 | 1.090697 |
| C12 | H38 | 1.091604 |
| C12 | H37 | 1.091917 |
| C14 | H40 | 1.092035 |
| C14 | H39 | 1.090596 |
| C14 | H41 | 1.091071 |
| C15 | H43 | 1.092093 |
| C15 | H42 | 1.091239 |
| C15 | H44 | 1.089381 |
| C16 | H45 | 1.093105 |
| C16 | C17 | 1.513673 |
| C16 | C18 | 1.467780 |
| C17 | C19 | 1.385248 |
| C17 | C20 | 1.391160 |
| C19 | H46 | 1.082980 |
| C19 | C21 | 1.388986 |
| C20 | C22 | 1.385468 |
| C20 | H47 | 1.082774 |
| C21 | C23 | 1.386336 |
| C22 | C23 | 1.387047 |
| C22 | H48 | 1.082011 |
| C23 | H49 | 1.082682 |
| C24 | C25 | 1.387988 |
| C24 | C26 | 1.390483 |
| C25 | H50 | 1.082936 |
| C25 | C27 | 1.387333 |
| C26 | C28 | 1.387403 |
| C26 | H51 | 1.082828 |
| C27 | H52 | 1.082437 |
| C27 | C29 | 1.388058 |
| C28 | H53 | 1.082481 |
| C28 | C29 | 1.388298 |
| C29 | H54 | 1.082001 |
Solvation input
| CPCM Dielectric | -0.03491070Eh |
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 | -1285.32658421 | Eh |
| Nuclear Repulsion | 2803.72962216 | Eh |
| Electronic Energy | -4089.05620636 | Eh |
| One Electron Energy | -7322.33322207 | Eh |
| Two Electron Energy | 3233.27701570 | Eh |
| Potential Energy | -2565.01222117 | Eh |
| Kinetic Energy | 1279.68563696 | Eh |
| Virial Ratio | 2.00440807 | |
| Dispersion correction | -0.030912518 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.69748 | 15.57259 | -1.12489 |
| y | 13.64491 | -15.02764 | -1.38272 |
| z | 1.74299 | 0.20376 | 1.94675 |
| μ [Debye] | 6.70916 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32658421 | Eh |
| Final Single Point Energy | -1285.35749672 | |
| CPCM Dielectric | -0.0349107 | Eh |
| Nuclear Repulsion | 2803.72962216 | Eh |
| Dispersion correction | -0.030912518 | Eh |
Report data
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