GENERAL INFO
| Title: | Cypermethrin_theta_CONF87_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421298 |
| 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 | 1.721325 |
| Cl2 | C14 | 1.722110 |
| O3 | C13 | 1.344600 |
| O3 | C15 | 1.422908 |
| O4 | C13 | 1.205428 |
| O5 | C20 | 1.366373 |
| O5 | C23 | 1.374146 |
| N6 | C17 | 1.150213 |
| C7 | C9 | 1.518356 |
| C7 | C8 | 1.500603 |
| C7 | C10 | 1.508228 |
| C7 | C11 | 1.508839 |
| C8 | C9 | 1.515743 |
| C8 | H29 | 1.084093 |
| C8 | C12 | 1.466939 |
| C9 | H30 | 1.083814 |
| C9 | C13 | 1.470325 |
| C10 | H32 | 1.091110 |
| C10 | H31 | 1.091319 |
| C10 | H33 | 1.087313 |
| C11 | H34 | 1.088922 |
| C11 | H36 | 1.090910 |
| C11 | H35 | 1.091217 |
| C12 | C14 | 1.326517 |
| C12 | H37 | 1.083384 |
| C15 | C16 | 1.510163 |
| C15 | C17 | 1.463639 |
| C15 | H38 | 1.094783 |
| C16 | C19 | 1.386257 |
| C16 | C18 | 1.390383 |
| C18 | C20 | 1.386659 |
| C18 | H39 | 1.083700 |
| C19 | C21 | 1.388270 |
| C19 | H40 | 1.082084 |
| C20 | C22 | 1.390301 |
| C21 | C22 | 1.384360 |
| C21 | H41 | 1.081544 |
| C22 | H42 | 1.082416 |
| C23 | C24 | 1.389584 |
| C23 | C25 | 1.387189 |
| C24 | C26 | 1.387738 |
| C24 | H43 | 1.082609 |
| C25 | C27 | 1.387738 |
| C25 | H44 | 1.082477 |
| C26 | C28 | 1.388679 |
| C26 | H45 | 1.082066 |
| C27 | H46 | 1.081998 |
| C27 | C28 | 1.387869 |
| C28 | H47 | 1.081654 |
Solvation input
| CPCM Dielectric | -0.03626305Eh |
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 | -2050.67272918 | Eh |
| Nuclear Repulsion | 2722.74411724 | Eh |
| Electronic Energy | -4773.41684642 | Eh |
| One Electron Energy | -8220.91193356 | Eh |
| Two Electron Energy | 3447.49508714 | Eh |
| Potential Energy | -4095.13178637 | Eh |
| Kinetic Energy | 2044.45905719 | Eh |
| Virial Ratio | 2.00303927 | |
| Dispersion correction | -0.023744879 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.95310 | 4.53976 | 0.58666 |
| y | 34.13969 | -33.68136 | 0.45833 |
| z | 17.21751 | -15.94554 | 1.27197 |
| μ [Debye] | 3.74614 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67272918 | Eh |
| Final Single Point Energy | -2050.69647405 | |
| CPCM Dielectric | -0.03626305 | Eh |
| Nuclear Repulsion | 2722.74411724 | Eh |
| Dispersion correction | -0.023744879 | Eh |
Report data
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