GENERAL INFO
| Title: | Cyphenothrin_RR_CONF478_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458721 |
| 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 | C15 | 1.426124 |
| O1 | C11 | 1.347351 |
| O2 | C11 | 1.204408 |
| O3 | C23 | 1.369956 |
| O3 | C20 | 1.360661 |
| N4 | C17 | 1.148676 |
| C5 | C6 | 1.498291 |
| C5 | C7 | 1.525223 |
| C5 | C9 | 1.508049 |
| C5 | C8 | 1.508385 |
| C6 | H29 | 1.086295 |
| C6 | C10 | 1.484230 |
| C6 | C7 | 1.508663 |
| C7 | H30 | 1.084778 |
| C7 | C11 | 1.469753 |
| C8 | H32 | 1.092082 |
| C8 | H33 | 1.087800 |
| C8 | H31 | 1.091745 |
| C9 | H35 | 1.091714 |
| C9 | H36 | 1.092324 |
| C9 | H34 | 1.089711 |
| C10 | H37 | 1.086359 |
| C10 | C12 | 1.335622 |
| C12 | C13 | 1.497685 |
| C12 | C14 | 1.498083 |
| C13 | H40 | 1.093326 |
| C13 | H38 | 1.093102 |
| C13 | H39 | 1.088825 |
| C14 | H43 | 1.093339 |
| C14 | H41 | 1.090027 |
| C14 | H42 | 1.093318 |
| C15 | C17 | 1.463157 |
| C15 | H44 | 1.093858 |
| C15 | C16 | 1.508953 |
| C16 | C18 | 1.388911 |
| C16 | C19 | 1.388849 |
| C18 | H45 | 1.083249 |
| C18 | C20 | 1.387535 |
| C19 | H46 | 1.082672 |
| C19 | C21 | 1.387113 |
| C20 | C22 | 1.390129 |
| C21 | H47 | 1.081941 |
| C21 | C22 | 1.386118 |
| C22 | H48 | 1.082398 |
| C23 | C24 | 1.389043 |
| C23 | C25 | 1.386725 |
| C24 | C26 | 1.387342 |
| C24 | H49 | 1.083116 |
| C25 | C27 | 1.387760 |
| C25 | H50 | 1.082774 |
| C26 | H51 | 1.082322 |
| C26 | C28 | 1.388929 |
| C27 | H52 | 1.082303 |
| C27 | C28 | 1.387521 |
| C28 | H53 | 1.082019 |
Solvation input
| CPCM Dielectric | -0.02804794Eh |
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 | -1210.10607072 | Eh |
| Nuclear Repulsion | 2408.23559739 | Eh |
| Electronic Energy | -3618.34166811 | Eh |
| One Electron Energy | -6427.71469994 | Eh |
| Two Electron Energy | 2809.37303183 | Eh |
| Potential Energy | -2414.81476769 | Eh |
| Kinetic Energy | 1204.70869697 | Eh |
| Virial Ratio | 2.00448023 | |
| Dispersion correction | -0.024813519 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.14779 | -30.49217 | 1.65562 |
| y | 17.06436 | -18.55594 | -1.49158 |
| z | 9.68303 | -9.00335 | 0.67968 |
| μ [Debye] | 5.92181 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10607072 | Eh |
| Final Single Point Energy | -1210.13088424 | |
| CPCM Dielectric | -0.02804794 | Eh |
| Nuclear Repulsion | 2408.23559739 | Eh |
| Dispersion correction | -0.024813519 | Eh |
Report data
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