GENERAL INFO
| Title: | Cypermethrin_theta_CONF11_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421375 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.720023 |
| Cl2 | C14 | 1.723226 |
| O3 | C15 | 1.417762 |
| O3 | C13 | 1.339691 |
| O4 | C13 | 1.206866 |
| O5 | C20 | 1.365951 |
| O5 | C23 | 1.372259 |
| N6 | C17 | 1.150126 |
| C7 | C8 | 1.498292 |
| C7 | C11 | 1.509807 |
| C7 | C9 | 1.516187 |
| C7 | C10 | 1.508920 |
| C8 | H29 | 1.083099 |
| C8 | C12 | 1.466414 |
| C8 | C9 | 1.522205 |
| C9 | H30 | 1.084018 |
| C9 | C13 | 1.472038 |
| C10 | H31 | 1.090985 |
| C10 | H33 | 1.087250 |
| C10 | H32 | 1.091158 |
| C11 | H36 | 1.088966 |
| C11 | H35 | 1.090783 |
| C11 | H34 | 1.091229 |
| C12 | C14 | 1.327505 |
| C12 | H37 | 1.083467 |
| C15 | H38 | 1.095042 |
| C15 | C17 | 1.463755 |
| C15 | C16 | 1.512828 |
| C16 | C18 | 1.390532 |
| C16 | C19 | 1.386316 |
| C18 | C20 | 1.387728 |
| C18 | H39 | 1.083484 |
| C19 | H40 | 1.082315 |
| C19 | C21 | 1.387672 |
| C20 | C22 | 1.389966 |
| C21 | C22 | 1.384485 |
| C21 | H41 | 1.081524 |
| C22 | H42 | 1.082394 |
| C23 | C24 | 1.388706 |
| C23 | C25 | 1.388851 |
| C24 | H43 | 1.082648 |
| C24 | C26 | 1.385641 |
| C25 | C27 | 1.388669 |
| C25 | H44 | 1.082349 |
| C26 | H45 | 1.082063 |
| C26 | C28 | 1.387978 |
| C27 | C28 | 1.387779 |
| C27 | H46 | 1.082151 |
| C28 | H47 | 1.081666 |
Solvation input
| CPCM Dielectric | -0.03728924Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.66947946 | Eh |
| Nuclear Repulsion | 2926.22091312 | Eh |
| Electronic Energy | -4976.89039258 | Eh |
| One Electron Energy | -8628.07091224 | Eh |
| Two Electron Energy | 3651.18051966 | Eh |
| Potential Energy | -4095.13142689 | Eh |
| Kinetic Energy | 2044.46194743 | Eh |
| Virial Ratio | 2.00303627 | |
| Dispersion correction | -0.027796962 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.00228 | 12.25544 | 0.25317 |
| y | -12.26607 | 11.10606 | -1.16001 |
| z | -1.52634 | 2.28021 | 0.75387 |
| μ [Debye] | 3.57486 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66947946 | Eh |
| Final Single Point Energy | -2050.69727643 | |
| CPCM Dielectric | -0.03728924 | Eh |
| Nuclear Repulsion | 2926.22091312 | Eh |
| Dispersion correction | -0.027796962 | Eh |
Report data
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