GENERAL INFO
| Title: | Cyphenothrin_RR_CONF394_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413675 |
| 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 | 1.417646 |
| O1 | C11 | 1.346888 |
| O2 | C11 | 1.203979 |
| O3 | C20 | 1.362057 |
| O3 | C23 | 1.370563 |
| N4 | C17 | 1.148363 |
| C5 | C6 | 1.499227 |
| C5 | C8 | 1.508913 |
| C5 | C9 | 1.508458 |
| C5 | C7 | 1.524058 |
| C6 | C10 | 1.482001 |
| C6 | C7 | 1.510839 |
| C6 | H29 | 1.085759 |
| C7 | H30 | 1.084805 |
| C7 | C11 | 1.469475 |
| C8 | H33 | 1.091880 |
| C8 | H31 | 1.092381 |
| C8 | H32 | 1.088168 |
| C9 | H34 | 1.092285 |
| C9 | H36 | 1.091842 |
| C9 | H35 | 1.089547 |
| C10 | H37 | 1.086476 |
| C10 | C12 | 1.336099 |
| C12 | C14 | 1.499066 |
| C12 | C13 | 1.497300 |
| C13 | H39 | 1.093691 |
| C13 | H40 | 1.093487 |
| C13 | H38 | 1.088756 |
| C14 | H41 | 1.090217 |
| C14 | H42 | 1.093391 |
| C14 | H43 | 1.093523 |
| C15 | H44 | 1.095480 |
| C15 | C17 | 1.464946 |
| C15 | C16 | 1.512846 |
| C16 | C18 | 1.385553 |
| C16 | C19 | 1.389931 |
| C18 | C20 | 1.388757 |
| C18 | H45 | 1.083855 |
| C19 | H46 | 1.082484 |
| C19 | C21 | 1.385855 |
| C20 | C22 | 1.389166 |
| C21 | H47 | 1.082074 |
| C21 | C22 | 1.387319 |
| C22 | H48 | 1.082442 |
| C23 | C25 | 1.386685 |
| C23 | C24 | 1.389550 |
| C24 | C26 | 1.386908 |
| C24 | H49 | 1.083174 |
| C25 | C27 | 1.388217 |
| C25 | H50 | 1.082912 |
| C26 | H51 | 1.082475 |
| C26 | C28 | 1.389105 |
| C27 | H52 | 1.082418 |
| C27 | C28 | 1.387670 |
| C28 | H53 | 1.082043 |
Solvation input
| CPCM Dielectric | -0.03100462Eh |
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 | -1210.10706218 | Eh |
| Nuclear Repulsion | 2396.33002346 | Eh |
| Electronic Energy | -3606.43708563 | Eh |
| One Electron Energy | -6404.08862622 | Eh |
| Two Electron Energy | 2797.65154059 | Eh |
| Potential Energy | -2414.81276312 | Eh |
| Kinetic Energy | 1204.70570095 | Eh |
| Virial Ratio | 2.00448355 | |
| Dispersion correction | -0.024941500 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.39865 | -28.59822 | 1.80043 |
| y | 24.34718 | -24.73540 | -0.38822 |
| z | 12.10389 | -11.16147 | 0.94243 |
| μ [Debye] | 5.25878 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10706218 | Eh |
| Final Single Point Energy | -1210.13200368 | |
| CPCM Dielectric | -0.03100462 | Eh |
| Nuclear Repulsion | 2396.33002346 | Eh |
| Dispersion correction | -0.024941500 | Eh |
Report data
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