GENERAL INFO
| Title: | Cyphenothrin_RS_CONF49_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413344 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.423606 |
| O1 | C10 | 1.426820 |
| O2 | C16 | 1.417419 |
| O2 | C13 | 1.339701 |
| O3 | C13 | 1.206132 |
| O4 | C21 | 1.362248 |
| O4 | C24 | 1.370980 |
| N5 | C18 | 1.148905 |
| C6 | C7 | 1.489425 |
| C6 | H30 | 1.085532 |
| C6 | C9 | 1.497496 |
| C6 | C8 | 1.523673 |
| C7 | C12 | 1.511857 |
| C7 | C11 | 1.509950 |
| C7 | C8 | 1.523602 |
| C8 | C13 | 1.468849 |
| C8 | H31 | 1.083617 |
| C9 | C10 | 1.466889 |
| C9 | H32 | 1.089310 |
| C10 | C15 | 1.504692 |
| C10 | C14 | 1.504711 |
| C11 | H34 | 1.085865 |
| C11 | H33 | 1.091544 |
| C11 | H35 | 1.091767 |
| C12 | H37 | 1.090658 |
| C12 | H38 | 1.091802 |
| C12 | H36 | 1.091773 |
| C14 | H40 | 1.090290 |
| C14 | H41 | 1.090331 |
| C14 | H39 | 1.092382 |
| C15 | H43 | 1.089220 |
| C15 | H42 | 1.092171 |
| C15 | H44 | 1.091345 |
| C16 | H45 | 1.093876 |
| C16 | C18 | 1.468772 |
| C16 | C17 | 1.508543 |
| C17 | C20 | 1.386818 |
| C17 | C19 | 1.390395 |
| C19 | H46 | 1.082970 |
| C19 | C21 | 1.387189 |
| C20 | C22 | 1.388354 |
| C20 | H47 | 1.082469 |
| C21 | C23 | 1.390514 |
| C22 | C23 | 1.383816 |
| C22 | H48 | 1.081840 |
| C23 | H49 | 1.082633 |
| C24 | C26 | 1.386800 |
| C24 | C25 | 1.389264 |
| C25 | H50 | 1.083220 |
| C25 | C27 | 1.387157 |
| C26 | H51 | 1.082889 |
| C26 | C28 | 1.388342 |
| C27 | H52 | 1.082427 |
| C27 | C29 | 1.389007 |
| C28 | H53 | 1.082384 |
| C28 | C29 | 1.387520 |
| C29 | H54 | 1.081966 |
Solvation input
| CPCM Dielectric | -0.03632888Eh |
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 | -1285.32651740 | Eh |
| Nuclear Repulsion | 2855.36931343 | Eh |
| Electronic Energy | -4140.69583083 | Eh |
| One Electron Energy | -7424.17346990 | Eh |
| Two Electron Energy | 3283.47763907 | Eh |
| Potential Energy | -2565.01056711 | Eh |
| Kinetic Energy | 1279.68404971 | Eh |
| Virial Ratio | 2.00440927 | |
| Dispersion correction | -0.034354853 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.98158 | 10.25681 | 0.27522 |
| y | 13.04289 | -13.14967 | -0.10678 |
| z | 2.67103 | -0.58757 | 2.08345 |
| μ [Debye] | 5.34862 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.3265174 | Eh |
| Final Single Point Energy | -1285.36087226 | |
| CPCM Dielectric | -0.03632888 | Eh |
| Nuclear Repulsion | 2855.36931343 | Eh |
| Dispersion correction | -0.034354853 | Eh |
Report data
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