GENERAL INFO
| Title: | Cyphenothrin_RS_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458983 |
| 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 | C9 | 1.423877 |
| O1 | C10 | 1.427931 |
| O2 | C16 | 1.410145 |
| O2 | C13 | 1.351180 |
| O3 | C13 | 1.204118 |
| O4 | C24 | 1.371335 |
| O4 | C21 | 1.360325 |
| N5 | C18 | 1.149188 |
| C6 | C7 | 1.487693 |
| C6 | C9 | 1.496778 |
| C6 | C8 | 1.521930 |
| C6 | H30 | 1.085509 |
| C7 | C12 | 1.510757 |
| C7 | C8 | 1.524958 |
| C7 | C11 | 1.508027 |
| C8 | H31 | 1.083312 |
| C8 | C13 | 1.464803 |
| C9 | H32 | 1.088758 |
| C9 | C10 | 1.464734 |
| C10 | C14 | 1.504442 |
| C10 | C15 | 1.504945 |
| C11 | H35 | 1.086241 |
| C11 | H33 | 1.091707 |
| C11 | H34 | 1.091466 |
| C12 | H36 | 1.090796 |
| C12 | H37 | 1.091806 |
| C12 | H38 | 1.091744 |
| C14 | H39 | 1.091960 |
| C14 | H40 | 1.091202 |
| C14 | H41 | 1.090558 |
| C15 | H43 | 1.089255 |
| C15 | H42 | 1.092166 |
| C15 | H44 | 1.091158 |
| C16 | H45 | 1.094513 |
| C16 | C18 | 1.471042 |
| C16 | C17 | 1.519521 |
| C17 | C19 | 1.389179 |
| C17 | C20 | 1.388431 |
| C19 | C21 | 1.389880 |
| C19 | H46 | 1.081233 |
| C20 | C22 | 1.387178 |
| C20 | H47 | 1.083002 |
| C21 | C23 | 1.389475 |
| C22 | H48 | 1.081908 |
| C22 | C23 | 1.383392 |
| C23 | H49 | 1.082691 |
| C24 | C25 | 1.386133 |
| C24 | C26 | 1.388927 |
| C25 | C27 | 1.388341 |
| C25 | H50 | 1.082633 |
| C26 | H51 | 1.082881 |
| C26 | C28 | 1.387223 |
| C27 | C29 | 1.387405 |
| C27 | H52 | 1.082036 |
| C28 | C29 | 1.388919 |
| C28 | H53 | 1.082243 |
| C29 | H54 | 1.082020 |
Solvation input
| CPCM Dielectric | -0.03640405Eh |
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 | -1285.32605567 | Eh |
| Nuclear Repulsion | 2814.01112196 | Eh |
| Electronic Energy | -4099.33717763 | Eh |
| One Electron Energy | -7342.27745472 | Eh |
| Two Electron Energy | 3242.94027710 | Eh |
| Potential Energy | -2564.99844103 | Eh |
| Kinetic Energy | 1279.67238537 | Eh |
| Virial Ratio | 2.00441806 | |
| Dispersion correction | -0.032266329 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.01528 | 12.72319 | 1.70791 |
| y | 15.97396 | -15.39990 | 0.57406 |
| z | 1.03607 | 1.38781 | 2.42387 |
| μ [Debye] | 7.67676 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32605567 | Eh |
| Final Single Point Energy | -1285.35832199 | |
| CPCM Dielectric | -0.03640405 | Eh |
| Nuclear Repulsion | 2814.01112196 | Eh |
| Dispersion correction | -0.032266329 | Eh |
Report data
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