GENERAL INFO
| Title: | Cypermethrin_theta_CONF45_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421334 |
| 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 | 1.721417 |
| Cl2 | C14 | 1.722318 |
| O3 | C15 | 1.424063 |
| O3 | C13 | 1.344399 |
| O4 | C13 | 1.205508 |
| O5 | C23 | 1.376432 |
| O5 | C20 | 1.365483 |
| N6 | C17 | 1.149987 |
| C7 | C8 | 1.501111 |
| C7 | C10 | 1.508697 |
| C7 | C9 | 1.518058 |
| C7 | C11 | 1.508650 |
| C8 | H29 | 1.083973 |
| C8 | C9 | 1.516145 |
| C8 | C12 | 1.467291 |
| C9 | H30 | 1.083942 |
| C9 | C13 | 1.470972 |
| C10 | H32 | 1.091025 |
| C10 | H31 | 1.091629 |
| C10 | H33 | 1.087346 |
| C11 | H36 | 1.091487 |
| C11 | H34 | 1.089207 |
| C11 | H35 | 1.091316 |
| C12 | C14 | 1.326823 |
| C12 | H37 | 1.083494 |
| C15 | C16 | 1.509552 |
| C15 | C17 | 1.463012 |
| C15 | H38 | 1.094501 |
| C16 | C19 | 1.385411 |
| C16 | C18 | 1.390466 |
| C18 | H39 | 1.083659 |
| C18 | C20 | 1.386460 |
| C19 | C21 | 1.388492 |
| C19 | H40 | 1.082320 |
| C20 | C22 | 1.391019 |
| C21 | C22 | 1.384221 |
| C21 | H41 | 1.081566 |
| C22 | H42 | 1.082460 |
| C23 | C24 | 1.386006 |
| C23 | C25 | 1.389289 |
| C24 | H43 | 1.082437 |
| C24 | C26 | 1.388567 |
| C25 | C27 | 1.387045 |
| C25 | H44 | 1.083304 |
| C26 | C28 | 1.387435 |
| C26 | H45 | 1.082007 |
| C27 | H46 | 1.082194 |
| C27 | C28 | 1.389179 |
| C28 | H47 | 1.081768 |
Solvation input
| CPCM Dielectric | -0.03861119Eh |
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 | -2050.67323339 | Eh |
| Nuclear Repulsion | 2779.54864948 | Eh |
| Electronic Energy | -4830.22188287 | Eh |
| One Electron Energy | -8333.98472217 | Eh |
| Two Electron Energy | 3503.76283930 | Eh |
| Potential Energy | -4095.13198070 | Eh |
| Kinetic Energy | 2044.45874731 | Eh |
| Virial Ratio | 2.00303967 | |
| Dispersion correction | -0.025702978 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.00951 | 3.15445 | 1.14494 |
| y | 33.32101 | -32.81947 | 0.50154 |
| z | 13.87909 | -12.55876 | 1.32033 |
| μ [Debye] | 4.62140 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67323339 | Eh |
| Final Single Point Energy | -2050.69893637 | |
| CPCM Dielectric | -0.03861119 | Eh |
| Nuclear Repulsion | 2779.54864948 | Eh |
| Dispersion correction | -0.025702978 | Eh |
Report data
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