GENERAL INFO
| Title: | Cyphenothrin_RR_CONF320_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420520 |
| 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 | 1.417432 |
| O1 | C11 | 1.348516 |
| O2 | C11 | 1.204444 |
| O3 | C23 | 1.370048 |
| O3 | C20 | 1.362132 |
| N4 | C17 | 1.148440 |
| C5 | C9 | 1.509162 |
| C5 | C7 | 1.527074 |
| C5 | C8 | 1.508918 |
| C5 | C6 | 1.492057 |
| C6 | H29 | 1.088225 |
| C6 | C10 | 1.486566 |
| C6 | C7 | 1.509563 |
| C7 | H30 | 1.084450 |
| C7 | C11 | 1.467702 |
| C8 | H31 | 1.092450 |
| C8 | H33 | 1.092050 |
| C8 | H32 | 1.088263 |
| C9 | H34 | 1.089997 |
| C9 | H36 | 1.092157 |
| C9 | H35 | 1.091719 |
| C10 | C12 | 1.335350 |
| C10 | H37 | 1.086964 |
| C12 | C13 | 1.498348 |
| C12 | C14 | 1.498188 |
| C13 | H40 | 1.093853 |
| C13 | H38 | 1.092738 |
| C13 | H39 | 1.088334 |
| C14 | H42 | 1.093160 |
| C14 | H43 | 1.093423 |
| C14 | H41 | 1.090102 |
| C15 | C17 | 1.464582 |
| C15 | C16 | 1.513642 |
| C15 | H44 | 1.095174 |
| C16 | C18 | 1.387977 |
| C16 | C19 | 1.386934 |
| C18 | H45 | 1.083607 |
| C18 | C20 | 1.387109 |
| C19 | H46 | 1.082611 |
| C19 | C21 | 1.387507 |
| C20 | C22 | 1.390879 |
| C21 | H47 | 1.081991 |
| C21 | C22 | 1.386305 |
| C22 | H48 | 1.082456 |
| C23 | C25 | 1.389332 |
| C23 | C24 | 1.386677 |
| C24 | C26 | 1.388003 |
| C24 | H49 | 1.082928 |
| C25 | C27 | 1.387344 |
| C25 | H50 | 1.083138 |
| C26 | H51 | 1.082365 |
| C26 | C28 | 1.387636 |
| C27 | H52 | 1.082444 |
| C27 | C28 | 1.388933 |
| C28 | H53 | 1.082036 |
Solvation input
| CPCM Dielectric | -0.02985123Eh |
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 | -1210.10539822 | Eh |
| Nuclear Repulsion | 2471.56098192 | Eh |
| Electronic Energy | -3681.66638014 | Eh |
| One Electron Energy | -6554.58808848 | Eh |
| Two Electron Energy | 2872.92170835 | Eh |
| Potential Energy | -2414.81463942 | Eh |
| Kinetic Energy | 1204.70924120 | Eh |
| Virial Ratio | 2.00447922 | |
| Dispersion correction | -0.026563304 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.34805 | -23.34005 | 1.00800 |
| y | 18.83694 | -19.12323 | -0.28629 |
| z | -0.79365 | -0.30122 | -1.09487 |
| μ [Debye] | 3.85212 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10539822 | Eh |
| Final Single Point Energy | -1210.13196152 | |
| CPCM Dielectric | -0.02985123 | Eh |
| Nuclear Repulsion | 2471.56098192 | Eh |
| Dispersion correction | -0.026563304 | Eh |
Report data
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