GENERAL INFO
| Title: | Cyphenothrin_RS_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459009 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C10 | 1.428859 |
| O1 | C9 | 1.424297 |
| O2 | C13 | 1.346248 |
| O2 | C16 | 1.424040 |
| O3 | C13 | 1.205059 |
| O4 | C24 | 1.369848 |
| O4 | C21 | 1.361149 |
| N5 | C18 | 1.147704 |
| C6 | H30 | 1.085414 |
| C6 | C9 | 1.495582 |
| C6 | C7 | 1.487941 |
| C6 | C8 | 1.525658 |
| C7 | C11 | 1.508476 |
| C7 | C8 | 1.523221 |
| C7 | C12 | 1.511098 |
| C8 | H31 | 1.083462 |
| C8 | C13 | 1.469012 |
| C9 | C10 | 1.464032 |
| C9 | H32 | 1.088010 |
| C10 | C14 | 1.503740 |
| C10 | C15 | 1.505046 |
| C11 | H35 | 1.091695 |
| C11 | H34 | 1.086154 |
| C11 | H33 | 1.091654 |
| C12 | H38 | 1.090888 |
| C12 | H37 | 1.091577 |
| C12 | H36 | 1.091901 |
| C14 | H41 | 1.091591 |
| C14 | H39 | 1.090510 |
| C14 | H40 | 1.092001 |
| C15 | H43 | 1.089082 |
| C15 | H42 | 1.092171 |
| C15 | H44 | 1.090675 |
| C16 | H45 | 1.094892 |
| C16 | C18 | 1.464402 |
| C16 | C17 | 1.511023 |
| C17 | C20 | 1.387266 |
| C17 | C19 | 1.388444 |
| C19 | C21 | 1.387511 |
| C19 | H46 | 1.084542 |
| C20 | C22 | 1.386860 |
| C20 | H47 | 1.082271 |
| C21 | C23 | 1.390774 |
| C22 | H48 | 1.081969 |
| C22 | C23 | 1.386205 |
| C23 | H49 | 1.082348 |
| C24 | C26 | 1.386689 |
| C24 | C25 | 1.389319 |
| C25 | C27 | 1.387157 |
| C25 | H50 | 1.083077 |
| C26 | C28 | 1.387880 |
| C26 | H51 | 1.082917 |
| C27 | H52 | 1.082386 |
| C27 | C29 | 1.388961 |
| C28 | C29 | 1.387545 |
| C28 | H53 | 1.082313 |
| C29 | H54 | 1.082012 |
Solvation input
| CPCM Dielectric | -0.03440280Eh |
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 | -1285.32809383 | Eh |
| Nuclear Repulsion | 2740.69714430 | Eh |
| Electronic Energy | -4026.02523812 | Eh |
| One Electron Energy | -7195.36173360 | Eh |
| Two Electron Energy | 3169.33649547 | Eh |
| Potential Energy | -2565.01202882 | Eh |
| Kinetic Energy | 1279.68393500 | Eh |
| Virial Ratio | 2.00441059 | |
| Dispersion correction | -0.030761971 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.34441 | 14.57558 | 0.23116 |
| y | 15.20530 | -14.39251 | 0.81278 |
| z | -2.23502 | 2.77079 | 0.53577 |
| μ [Debye] | 2.54319 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32809383 | Eh |
| Final Single Point Energy | -1285.3588558 | |
| CPCM Dielectric | -0.0344028 | Eh |
| Nuclear Repulsion | 2740.6971443 | Eh |
| Dispersion correction | -0.030761971 | Eh |
Report data
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