GENERAL INFO
| Title: | Cyphenothrin_RR_CONF243_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420547 |
| 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 | C15 | 1.416220 |
| O1 | C11 | 1.347714 |
| O2 | C11 | 1.204206 |
| O3 | C23 | 1.371532 |
| O3 | C20 | 1.362491 |
| N4 | C17 | 1.148557 |
| C5 | C6 | 1.498159 |
| C5 | C8 | 1.509210 |
| C5 | C7 | 1.522332 |
| C5 | C9 | 1.509942 |
| C6 | H29 | 1.084627 |
| C6 | C7 | 1.517164 |
| C6 | C10 | 1.476203 |
| C7 | H30 | 1.084404 |
| C7 | C11 | 1.468179 |
| C8 | H32 | 1.087924 |
| C8 | H33 | 1.091867 |
| C8 | H31 | 1.092208 |
| C9 | H34 | 1.091983 |
| C9 | H35 | 1.089169 |
| C9 | H36 | 1.091742 |
| C10 | C12 | 1.337016 |
| C10 | H37 | 1.086110 |
| C12 | C13 | 1.498306 |
| C12 | C14 | 1.499550 |
| C13 | H39 | 1.092636 |
| C13 | H40 | 1.088119 |
| C13 | H38 | 1.093552 |
| C14 | H42 | 1.093533 |
| C14 | H43 | 1.090163 |
| C14 | H41 | 1.093344 |
| C15 | C17 | 1.465046 |
| C15 | C16 | 1.513343 |
| C15 | H44 | 1.095362 |
| C16 | C18 | 1.386152 |
| C16 | C19 | 1.389718 |
| C18 | H45 | 1.083685 |
| C18 | C20 | 1.389656 |
| C19 | H46 | 1.082262 |
| C19 | C21 | 1.386627 |
| C20 | C22 | 1.387804 |
| C21 | C22 | 1.386360 |
| C21 | H47 | 1.082068 |
| C22 | H48 | 1.082717 |
| C23 | C24 | 1.386431 |
| C23 | C25 | 1.389540 |
| C24 | H49 | 1.082855 |
| C24 | C26 | 1.388367 |
| C25 | C27 | 1.386734 |
| C25 | H50 | 1.083240 |
| C26 | C28 | 1.387490 |
| C26 | H51 | 1.082427 |
| C27 | C28 | 1.389095 |
| C27 | H52 | 1.082328 |
| C28 | H53 | 1.082004 |
Solvation input
| CPCM Dielectric | -0.03114233Eh |
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 | -1210.10725412 | Eh |
| Nuclear Repulsion | 2424.77762917 | Eh |
| Electronic Energy | -3634.88488328 | Eh |
| One Electron Energy | -6460.96203638 | Eh |
| Two Electron Energy | 2826.07715310 | Eh |
| Potential Energy | -2414.81740949 | Eh |
| Kinetic Energy | 1204.71015537 | Eh |
| Virial Ratio | 2.00448000 | |
| Dispersion correction | -0.024918214 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.41787 | -21.72001 | 0.69786 |
| y | 28.24347 | -27.73048 | 0.51299 |
| z | 16.51542 | -15.31168 | 1.20374 |
| μ [Debye] | 3.76938 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10725412 | Eh |
| Final Single Point Energy | -1210.13217233 | |
| CPCM Dielectric | -0.03114233 | Eh |
| Nuclear Repulsion | 2424.77762917 | Eh |
| Dispersion correction | -0.024918214 | Eh |
Report data
This HTML file
