GENERAL INFO
| Title: | Cyphenothrin_RS_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459020 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.424150 |
| O1 | C10 | 1.428017 |
| O2 | C16 | 1.408869 |
| O2 | C13 | 1.350763 |
| O3 | C13 | 1.204275 |
| O4 | C24 | 1.368222 |
| O4 | C21 | 1.368694 |
| N5 | C18 | 1.148956 |
| C6 | H30 | 1.085611 |
| C6 | C7 | 1.487414 |
| C6 | C9 | 1.496794 |
| C6 | C8 | 1.522244 |
| C7 | C12 | 1.510545 |
| C7 | C8 | 1.524860 |
| C7 | C11 | 1.507654 |
| C8 | C13 | 1.465198 |
| C8 | H31 | 1.083424 |
| C9 | H32 | 1.088704 |
| C9 | C10 | 1.464536 |
| C10 | C14 | 1.504522 |
| C10 | C15 | 1.505115 |
| C11 | H34 | 1.091624 |
| C11 | H33 | 1.086157 |
| C11 | H35 | 1.091542 |
| C12 | H36 | 1.091793 |
| C12 | H38 | 1.090657 |
| C12 | H37 | 1.091526 |
| C14 | H40 | 1.092071 |
| C14 | H39 | 1.090579 |
| C14 | H41 | 1.091296 |
| C15 | H44 | 1.092137 |
| C15 | H43 | 1.091200 |
| C15 | H42 | 1.089227 |
| C16 | C17 | 1.518739 |
| C16 | H45 | 1.094205 |
| C16 | C18 | 1.471582 |
| C17 | C20 | 1.392272 |
| C17 | C19 | 1.385542 |
| C19 | H46 | 1.082762 |
| C19 | C21 | 1.390194 |
| C20 | C22 | 1.384225 |
| C20 | H47 | 1.083362 |
| C21 | C23 | 1.383105 |
| C22 | C23 | 1.387873 |
| C22 | H48 | 1.081773 |
| C23 | H49 | 1.082504 |
| C24 | C26 | 1.389953 |
| C24 | C25 | 1.389405 |
| C25 | H50 | 1.082947 |
| C25 | C27 | 1.386766 |
| C26 | C28 | 1.388471 |
| C26 | H51 | 1.082740 |
| C27 | H52 | 1.082483 |
| C27 | C29 | 1.388851 |
| C28 | C29 | 1.387515 |
| C28 | H53 | 1.082487 |
| C29 | H54 | 1.082005 |
Solvation input
| CPCM Dielectric | -0.03631043Eh |
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 | -1285.32622152 | Eh |
| Nuclear Repulsion | 2821.28517165 | Eh |
| Electronic Energy | -4106.61139316 | Eh |
| One Electron Energy | -7357.06323248 | Eh |
| Two Electron Energy | 3250.45183931 | Eh |
| Potential Energy | -2564.99814143 | Eh |
| Kinetic Energy | 1279.67191992 | Eh |
| Virial Ratio | 2.00441856 | |
| Dispersion correction | -0.032613955 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.00805 | 11.80101 | 0.79296 |
| y | 16.20358 | -16.68916 | -0.48558 |
| z | 0.97801 | 1.18163 | 2.15964 |
| μ [Debye] | 5.97653 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32622152 | Eh |
| Final Single Point Energy | -1285.35883547 | |
| CPCM Dielectric | -0.03631043 | Eh |
| Nuclear Repulsion | 2821.28517165 | Eh |
| Dispersion correction | -0.032613955 | Eh |
Report data
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