GENERAL INFO
| Title: | Cyphenothrin_RR_CONF350_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458673 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.346050 |
| O1 | C15 | 1.423231 |
| O2 | C11 | 1.204901 |
| O3 | C23 | 1.370307 |
| O3 | C20 | 1.360592 |
| N4 | C17 | 1.148449 |
| C5 | C9 | 1.508951 |
| C5 | C6 | 1.496666 |
| C5 | C8 | 1.508633 |
| C5 | C7 | 1.523867 |
| C6 | H29 | 1.086359 |
| C6 | C7 | 1.512013 |
| C6 | C10 | 1.483654 |
| C7 | C11 | 1.469041 |
| C7 | H30 | 1.084724 |
| C8 | H31 | 1.087629 |
| C8 | H33 | 1.092038 |
| C8 | H32 | 1.091968 |
| C9 | H35 | 1.089647 |
| C9 | H34 | 1.092082 |
| C9 | H36 | 1.091648 |
| C10 | C12 | 1.335753 |
| C10 | H37 | 1.086383 |
| C12 | C13 | 1.497660 |
| C12 | C14 | 1.498383 |
| C13 | H40 | 1.093477 |
| C13 | H39 | 1.093617 |
| C13 | H38 | 1.089076 |
| C14 | H43 | 1.093479 |
| C14 | H41 | 1.090166 |
| C14 | H42 | 1.093420 |
| C15 | H44 | 1.094321 |
| C15 | C17 | 1.464468 |
| C15 | C16 | 1.509550 |
| C16 | C19 | 1.390306 |
| C16 | C18 | 1.387915 |
| C18 | C20 | 1.390158 |
| C18 | H45 | 1.082825 |
| C19 | C21 | 1.385451 |
| C19 | H46 | 1.083269 |
| C20 | C22 | 1.388699 |
| C21 | H47 | 1.081936 |
| C21 | C22 | 1.385788 |
| C22 | H48 | 1.082870 |
| C23 | C24 | 1.386916 |
| C23 | C25 | 1.389555 |
| C24 | H49 | 1.082988 |
| C24 | C26 | 1.387935 |
| C25 | C27 | 1.387152 |
| C25 | H50 | 1.083329 |
| C26 | H51 | 1.082617 |
| C26 | C28 | 1.387779 |
| C27 | C28 | 1.389254 |
| C27 | H52 | 1.082520 |
| C28 | H53 | 1.082099 |
Solvation input
| CPCM Dielectric | -0.02916237Eh |
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 | -1210.10670998 | Eh |
| Nuclear Repulsion | 2436.09261705 | Eh |
| Electronic Energy | -3646.19932702 | Eh |
| One Electron Energy | -6483.66926426 | Eh |
| Two Electron Energy | 2837.46993724 | Eh |
| Potential Energy | -2414.81441255 | Eh |
| Kinetic Energy | 1204.70770257 | Eh |
| Virial Ratio | 2.00448159 | |
| Dispersion correction | -0.024887303 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.12624 | -28.77797 | 1.34827 |
| y | 21.86409 | -22.01292 | -0.14883 |
| z | 15.72527 | -14.57278 | 1.15249 |
| μ [Debye] | 4.52425 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10670998 | Eh |
| Final Single Point Energy | -1210.13159728 | |
| CPCM Dielectric | -0.02916237 | Eh |
| Nuclear Repulsion | 2436.09261705 | Eh |
| Dispersion correction | -0.024887303 | Eh |
Report data
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