GENERAL INFO
| Title: | Cypermethrin_theta_CONF142_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457817 |
| 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 | 1.720734 |
| Cl2 | C14 | 1.722793 |
| O3 | C13 | 1.344802 |
| O3 | C15 | 1.420527 |
| O4 | C13 | 1.205207 |
| O5 | C23 | 1.374870 |
| O5 | C20 | 1.365643 |
| N6 | C17 | 1.150101 |
| C7 | C10 | 1.508554 |
| C7 | C11 | 1.508940 |
| C7 | C9 | 1.517579 |
| C7 | C8 | 1.500697 |
| C8 | C12 | 1.467747 |
| C8 | H29 | 1.084118 |
| C8 | C9 | 1.517787 |
| C9 | C13 | 1.470528 |
| C9 | H30 | 1.083850 |
| C10 | H33 | 1.087084 |
| C10 | H32 | 1.090867 |
| C10 | H31 | 1.091123 |
| C11 | H35 | 1.091057 |
| C11 | H34 | 1.088953 |
| C11 | H36 | 1.090898 |
| C12 | C14 | 1.326477 |
| C12 | H37 | 1.083425 |
| C15 | C16 | 1.510755 |
| C15 | H38 | 1.094839 |
| C15 | C17 | 1.463634 |
| C16 | C18 | 1.384990 |
| C16 | C19 | 1.390297 |
| C18 | C20 | 1.389320 |
| C18 | H39 | 1.083439 |
| C19 | H40 | 1.082397 |
| C19 | C21 | 1.385454 |
| C20 | C22 | 1.388399 |
| C21 | H41 | 1.081601 |
| C21 | C22 | 1.388049 |
| C22 | H42 | 1.082125 |
| C23 | C25 | 1.386530 |
| C23 | C24 | 1.389047 |
| C24 | H43 | 1.082723 |
| C24 | C26 | 1.387365 |
| C25 | C27 | 1.388168 |
| C25 | H44 | 1.082588 |
| C26 | H45 | 1.081999 |
| C26 | C28 | 1.389071 |
| C27 | H46 | 1.082030 |
| C27 | C28 | 1.387839 |
| C28 | H47 | 1.081680 |
Solvation input
| CPCM Dielectric | -0.03739472Eh |
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 | -2050.67306212 | Eh |
| Nuclear Repulsion | 2654.34343873 | Eh |
| Electronic Energy | -4705.01650085 | Eh |
| One Electron Energy | -8084.00747899 | Eh |
| Two Electron Energy | 3378.99097814 | Eh |
| Potential Energy | -4095.12927763 | Eh |
| Kinetic Energy | 2044.45621551 | Eh |
| Virial Ratio | 2.00304083 | |
| Dispersion correction | -0.022926944 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.74824 | 3.18814 | 1.43990 |
| y | 40.17774 | -38.81876 | 1.35898 |
| z | -13.88933 | 12.18469 | -1.70463 |
| μ [Debye] | 6.64081 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67306212 | Eh |
| Final Single Point Energy | -2050.69598906 | |
| CPCM Dielectric | -0.03739472 | Eh |
| Nuclear Repulsion | 2654.34343873 | Eh |
| Dispersion correction | -0.022926944 | Eh |
Report data
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