GENERAL INFO
| Title: | Cyphenothrin_RR_CONF399_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458689 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.346800 |
| O1 | C15 | 1.418581 |
| O2 | C11 | 1.203986 |
| O3 | C23 | 1.371250 |
| O3 | C20 | 1.361632 |
| N4 | C17 | 1.148426 |
| C5 | C6 | 1.498993 |
| C5 | C8 | 1.508710 |
| C5 | C9 | 1.508299 |
| C5 | C7 | 1.524513 |
| C6 | C10 | 1.483694 |
| C6 | C7 | 1.508409 |
| C6 | H29 | 1.086201 |
| C7 | C11 | 1.469794 |
| C7 | H30 | 1.084927 |
| C8 | H31 | 1.091871 |
| C8 | H32 | 1.092241 |
| C8 | H33 | 1.088183 |
| C9 | H34 | 1.092272 |
| C9 | H36 | 1.091770 |
| C9 | H35 | 1.089582 |
| C10 | C12 | 1.335775 |
| C10 | H37 | 1.086469 |
| C12 | C13 | 1.497860 |
| C12 | C14 | 1.498527 |
| C13 | H40 | 1.093241 |
| C13 | H38 | 1.088704 |
| C13 | H39 | 1.093317 |
| C14 | H43 | 1.090119 |
| C14 | H41 | 1.093329 |
| C14 | H42 | 1.093419 |
| C15 | H44 | 1.095344 |
| C15 | C17 | 1.465046 |
| C15 | C16 | 1.512149 |
| C16 | C18 | 1.385190 |
| C16 | C19 | 1.390273 |
| C18 | H45 | 1.083779 |
| C18 | C20 | 1.389202 |
| C19 | H46 | 1.082512 |
| C19 | C21 | 1.385452 |
| C20 | C22 | 1.389097 |
| C21 | H47 | 1.082025 |
| C21 | C22 | 1.387675 |
| C22 | H48 | 1.082389 |
| C23 | C24 | 1.389400 |
| C23 | C25 | 1.386078 |
| C24 | C26 | 1.386702 |
| C24 | H49 | 1.083115 |
| C25 | C27 | 1.388437 |
| C25 | H50 | 1.082826 |
| C26 | H51 | 1.082386 |
| C26 | C28 | 1.389189 |
| C27 | C28 | 1.387385 |
| C27 | H52 | 1.082307 |
| C28 | H53 | 1.082064 |
Solvation input
| CPCM Dielectric | -0.03083062Eh |
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 | -1210.10689793 | Eh |
| Nuclear Repulsion | 2398.99602060 | Eh |
| Electronic Energy | -3609.10291854 | Eh |
| One Electron Energy | -6409.45207062 | Eh |
| Two Electron Energy | 2800.34915208 | Eh |
| Potential Energy | -2414.81794703 | Eh |
| Kinetic Energy | 1204.71104910 | Eh |
| Virial Ratio | 2.00447896 | |
| Dispersion correction | -0.025137057 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.90150 | -29.08950 | 1.81200 |
| y | 23.59002 | -24.04306 | -0.45304 |
| z | 12.76251 | -11.79061 | 0.97190 |
| μ [Debye] | 5.35177 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10689793 | Eh |
| Final Single Point Energy | -1210.13203499 | |
| CPCM Dielectric | -0.03083062 | Eh |
| Nuclear Repulsion | 2398.9960206 | Eh |
| Dispersion correction | -0.025137057 | Eh |
Report data
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