GENERAL INFO
| Title: | Cyphenothrin_RR_CONF291_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420533 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.348946 |
| O1 | C15 | 1.423420 |
| O2 | C11 | 1.205296 |
| O3 | C23 | 1.369775 |
| O3 | C20 | 1.362480 |
| N4 | C17 | 1.148592 |
| C5 | C8 | 1.509270 |
| C5 | C6 | 1.487673 |
| C5 | C7 | 1.524333 |
| C5 | C9 | 1.509898 |
| C6 | C10 | 1.486250 |
| C6 | H29 | 1.088011 |
| C6 | C7 | 1.521025 |
| C7 | H30 | 1.083820 |
| C7 | C11 | 1.467000 |
| C8 | H32 | 1.092096 |
| C8 | H31 | 1.087429 |
| C8 | H33 | 1.091938 |
| C9 | H35 | 1.091625 |
| C9 | H34 | 1.090032 |
| C9 | H36 | 1.092212 |
| C10 | C12 | 1.335291 |
| C10 | H37 | 1.086770 |
| C12 | C14 | 1.497741 |
| C12 | C13 | 1.498003 |
| C13 | H38 | 1.093933 |
| C13 | H40 | 1.088629 |
| C13 | H39 | 1.092567 |
| C14 | H43 | 1.093420 |
| C14 | H42 | 1.093197 |
| C14 | H41 | 1.089996 |
| C15 | H44 | 1.093901 |
| C15 | C17 | 1.464518 |
| C15 | C16 | 1.507522 |
| C16 | C19 | 1.387831 |
| C16 | C18 | 1.390516 |
| C18 | H45 | 1.084020 |
| C18 | C20 | 1.387161 |
| C19 | C21 | 1.388012 |
| C19 | H46 | 1.082369 |
| C20 | C22 | 1.390102 |
| C21 | H47 | 1.081957 |
| C21 | C22 | 1.384630 |
| C22 | H48 | 1.082770 |
| C23 | C24 | 1.387776 |
| C23 | C25 | 1.389953 |
| C24 | C26 | 1.387488 |
| C24 | H49 | 1.082926 |
| C25 | C27 | 1.387491 |
| C25 | H50 | 1.082816 |
| C26 | H51 | 1.082429 |
| C26 | C28 | 1.387980 |
| C27 | H52 | 1.082474 |
| C27 | C28 | 1.388503 |
| C28 | H53 | 1.082039 |
Solvation input
| CPCM Dielectric | -0.02790301Eh |
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 | -1210.10536222 | Eh |
| Nuclear Repulsion | 2448.36092384 | Eh |
| Electronic Energy | -3658.46628607 | Eh |
| One Electron Energy | -6508.21766294 | Eh |
| Two Electron Energy | 2849.75137687 | Eh |
| Potential Energy | -2414.80667340 | Eh |
| Kinetic Energy | 1204.70131118 | Eh |
| Virial Ratio | 2.00448580 | |
| Dispersion correction | -0.025254969 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.66972 | -22.17066 | 0.49906 |
| y | 25.28741 | -24.77359 | 0.51382 |
| z | -1.38464 | 0.24133 | -1.14331 |
| μ [Debye] | 3.42930 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10536222 | Eh |
| Final Single Point Energy | -1210.13061719 | |
| CPCM Dielectric | -0.02790301 | Eh |
| Nuclear Repulsion | 2448.36092384 | Eh |
| Dispersion correction | -0.025254969 | Eh |
Report data
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