GENERAL INFO
| Title: | Cypermethrin_beta_CONF199_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457380 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.720025 |
| Cl2 | C14 | 1.721478 |
| O3 | C15 | 1.419718 |
| O3 | C13 | 1.341013 |
| O4 | C13 | 1.206734 |
| O5 | C20 | 1.374975 |
| O5 | C23 | 1.371483 |
| N6 | C17 | 1.150420 |
| C7 | C9 | 1.515377 |
| C7 | C10 | 1.509914 |
| C7 | C8 | 1.499544 |
| C7 | C11 | 1.510978 |
| C8 | C9 | 1.525071 |
| C8 | C12 | 1.466849 |
| C8 | H29 | 1.083451 |
| C9 | C13 | 1.470135 |
| C9 | H30 | 1.083960 |
| C10 | H33 | 1.091320 |
| C10 | H31 | 1.087117 |
| C10 | H32 | 1.091338 |
| C11 | H35 | 1.090995 |
| C11 | H36 | 1.089028 |
| C11 | H34 | 1.091125 |
| C12 | C14 | 1.327553 |
| C12 | H37 | 1.083036 |
| C15 | C16 | 1.512821 |
| C15 | H38 | 1.092864 |
| C15 | C17 | 1.466494 |
| C16 | C18 | 1.391596 |
| C16 | C19 | 1.386921 |
| C18 | H39 | 1.084033 |
| C18 | C20 | 1.382657 |
| C19 | C21 | 1.388918 |
| C19 | H40 | 1.082273 |
| C20 | C22 | 1.387050 |
| C21 | C22 | 1.384926 |
| C21 | H41 | 1.081519 |
| C22 | H42 | 1.082530 |
| C23 | C24 | 1.389989 |
| C23 | C25 | 1.389020 |
| C24 | C26 | 1.385762 |
| C24 | H43 | 1.082772 |
| C25 | C27 | 1.389108 |
| C25 | H44 | 1.082107 |
| C26 | H45 | 1.082293 |
| C26 | C28 | 1.388955 |
| C27 | H46 | 1.081801 |
| C27 | C28 | 1.386596 |
| C28 | H47 | 1.081367 |
Solvation input
| CPCM Dielectric | -0.04059721Eh |
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 | -2050.66844334 | Eh |
| Nuclear Repulsion | 2972.20021218 | Eh |
| Electronic Energy | -5022.86865552 | Eh |
| One Electron Energy | -8719.85572244 | Eh |
| Two Electron Energy | 3696.98706691 | Eh |
| Potential Energy | -4095.13216852 | Eh |
| Kinetic Energy | 2044.46372517 | Eh |
| Virial Ratio | 2.00303489 | |
| Dispersion correction | -0.030433477 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.41166 | -5.95386 | -1.54220 |
| y | -12.09000 | 11.97542 | -0.11459 |
| z | -7.16005 | 8.03500 | 0.87494 |
| μ [Debye] | 4.51629 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66844334 | Eh |
| Final Single Point Energy | -2050.69887682 | |
| CPCM Dielectric | -0.04059721 | Eh |
| Nuclear Repulsion | 2972.20021218 | Eh |
| Dispersion correction | -0.030433477 | Eh |
Report data
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