GENERAL INFO
| Title: | Cyphenothrin_RS_CONF34_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420172 |
| 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 | 1.429352 |
| O1 | C9 | 1.424159 |
| O2 | C13 | 1.346198 |
| O2 | C16 | 1.423206 |
| O3 | C13 | 1.205155 |
| O4 | C21 | 1.361457 |
| O4 | C24 | 1.371079 |
| N5 | C18 | 1.148331 |
| C6 | H30 | 1.085368 |
| C6 | C9 | 1.496011 |
| C6 | C7 | 1.488227 |
| C6 | C8 | 1.524723 |
| C7 | C11 | 1.508280 |
| C7 | C8 | 1.523087 |
| C7 | C12 | 1.511050 |
| C8 | H31 | 1.083433 |
| C8 | C13 | 1.468488 |
| C9 | C10 | 1.463892 |
| C9 | H32 | 1.088142 |
| C10 | C14 | 1.504115 |
| C10 | C15 | 1.505021 |
| C11 | H35 | 1.091521 |
| C11 | H34 | 1.086353 |
| C11 | H33 | 1.091421 |
| C12 | H36 | 1.090804 |
| C12 | H38 | 1.091586 |
| C12 | H37 | 1.091769 |
| C14 | H41 | 1.091446 |
| C14 | H39 | 1.090515 |
| C14 | H40 | 1.091921 |
| C15 | H42 | 1.089230 |
| C15 | H44 | 1.092131 |
| C15 | H43 | 1.090808 |
| C16 | H45 | 1.094506 |
| C16 | C18 | 1.464192 |
| C16 | C17 | 1.511167 |
| C17 | C20 | 1.387292 |
| C17 | C19 | 1.388448 |
| C19 | C21 | 1.387932 |
| C19 | H46 | 1.084439 |
| C20 | C22 | 1.386640 |
| C20 | H47 | 1.082297 |
| C21 | C23 | 1.391016 |
| C22 | H48 | 1.081922 |
| C22 | C23 | 1.386103 |
| C23 | H49 | 1.082232 |
| C24 | C26 | 1.389223 |
| C24 | C25 | 1.386332 |
| C25 | C27 | 1.388163 |
| C25 | H50 | 1.082897 |
| C26 | C28 | 1.386920 |
| C26 | H51 | 1.083135 |
| C27 | C29 | 1.387515 |
| C27 | H52 | 1.082311 |
| C28 | H53 | 1.082430 |
| C28 | C29 | 1.389078 |
| C29 | H54 | 1.082030 |
Solvation input
| CPCM Dielectric | -0.03434832Eh |
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 | -1285.32854325 | Eh |
| Nuclear Repulsion | 2734.64825585 | Eh |
| Electronic Energy | -4019.97679911 | Eh |
| One Electron Energy | -7183.27533091 | Eh |
| Two Electron Energy | 3163.29853181 | Eh |
| Potential Energy | -2565.00950245 | Eh |
| Kinetic Energy | 1279.68095920 | Eh |
| Virial Ratio | 2.00441328 | |
| Dispersion correction | -0.030502454 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.22511 | 14.50089 | 0.27578 |
| y | 15.43249 | -14.54123 | 0.89125 |
| z | -3.63614 | 4.07390 | 0.43776 |
| μ [Debye] | 2.61944 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32854325 | Eh |
| Final Single Point Energy | -1285.3590457 | |
| CPCM Dielectric | -0.03434832 | Eh |
| Nuclear Repulsion | 2734.64825585 | Eh |
| Dispersion correction | -0.030502454 | Eh |
Report data
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