GENERAL INFO
| Title: | Cypermethrin_theta_CONF27_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457830 |
| 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 | 1.718616 |
| Cl2 | C14 | 1.723539 |
| O3 | C13 | 1.350591 |
| O3 | C15 | 1.414980 |
| O4 | C13 | 1.205122 |
| O5 | C20 | 1.372786 |
| O5 | C23 | 1.371069 |
| N6 | C17 | 1.150039 |
| C7 | C10 | 1.508885 |
| C7 | C8 | 1.495092 |
| C7 | C11 | 1.510684 |
| C7 | C9 | 1.513579 |
| C8 | H29 | 1.084053 |
| C8 | C12 | 1.467465 |
| C8 | C9 | 1.531159 |
| C9 | C13 | 1.468197 |
| C9 | H30 | 1.083380 |
| C10 | H32 | 1.091032 |
| C10 | H33 | 1.086789 |
| C10 | H31 | 1.091078 |
| C11 | H35 | 1.090796 |
| C11 | H36 | 1.089061 |
| C11 | H34 | 1.091001 |
| C12 | C14 | 1.327569 |
| C12 | H37 | 1.082912 |
| C15 | H38 | 1.093488 |
| C15 | C17 | 1.467449 |
| C15 | C16 | 1.518202 |
| C16 | C18 | 1.390347 |
| C16 | C19 | 1.388448 |
| C18 | H39 | 1.082790 |
| C18 | C20 | 1.384598 |
| C19 | C21 | 1.388368 |
| C19 | H40 | 1.082530 |
| C20 | C22 | 1.387333 |
| C21 | H41 | 1.081542 |
| C21 | C22 | 1.384652 |
| C22 | H42 | 1.082571 |
| C23 | C24 | 1.390077 |
| C23 | C25 | 1.388839 |
| C24 | C26 | 1.385686 |
| C24 | H43 | 1.082911 |
| C25 | C27 | 1.389164 |
| C25 | H44 | 1.081724 |
| C26 | H45 | 1.082251 |
| C26 | C28 | 1.389293 |
| C27 | H46 | 1.082245 |
| C27 | C28 | 1.386936 |
| C28 | H47 | 1.081763 |
Solvation input
| CPCM Dielectric | -0.03946891Eh |
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 | -2050.67052613 | Eh |
| Nuclear Repulsion | 2913.29173960 | Eh |
| Electronic Energy | -4963.96226573 | Eh |
| One Electron Energy | -8602.88631419 | Eh |
| Two Electron Energy | 3638.92404845 | Eh |
| Potential Energy | -4095.11708833 | Eh |
| Kinetic Energy | 2044.44656220 | Eh |
| Virial Ratio | 2.00304433 | |
| Dispersion correction | -0.027078444 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.26349 | 9.01774 | 0.75425 |
| y | -8.95576 | 8.66601 | -0.28975 |
| z | -8.04769 | 9.48051 | 1.43282 |
| μ [Debye] | 4.18110 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67052613 | Eh |
| Final Single Point Energy | -2050.69760458 | |
| CPCM Dielectric | -0.03946891 | Eh |
| Nuclear Repulsion | 2913.2917396 | Eh |
| Dispersion correction | -0.027078444 | Eh |
Report data
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