GENERAL INFO
| Title: | Cypermethrin_zeta_CONF139_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420946 |
| 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 | 1.721077 |
| Cl2 | C14 | 1.722698 |
| O3 | C13 | 1.344706 |
| O3 | C15 | 1.424452 |
| O4 | C13 | 1.205821 |
| O5 | C23 | 1.374643 |
| O5 | C20 | 1.365982 |
| N6 | C17 | 1.150015 |
| C7 | C8 | 1.499600 |
| C7 | C11 | 1.509652 |
| C7 | C9 | 1.516340 |
| C7 | C10 | 1.508876 |
| C8 | H29 | 1.083926 |
| C8 | C12 | 1.467158 |
| C8 | C9 | 1.519965 |
| C9 | C13 | 1.470675 |
| C9 | H30 | 1.083767 |
| C10 | H32 | 1.091617 |
| C10 | H33 | 1.091610 |
| C10 | H31 | 1.087255 |
| C11 | H35 | 1.088788 |
| C11 | H36 | 1.091167 |
| C11 | H34 | 1.090933 |
| C12 | C14 | 1.326956 |
| C12 | H37 | 1.083620 |
| C15 | C16 | 1.509017 |
| C15 | C17 | 1.463672 |
| C15 | H38 | 1.094096 |
| C16 | C19 | 1.390650 |
| C16 | C18 | 1.387439 |
| C18 | C20 | 1.390132 |
| C18 | H39 | 1.083034 |
| C19 | C21 | 1.385137 |
| C19 | H40 | 1.082995 |
| C20 | C22 | 1.387499 |
| C21 | H41 | 1.081537 |
| C21 | C22 | 1.386605 |
| C22 | H42 | 1.082477 |
| C23 | C24 | 1.389304 |
| C23 | C25 | 1.386495 |
| C24 | H43 | 1.082880 |
| C24 | C26 | 1.387398 |
| C25 | C27 | 1.387900 |
| C25 | H44 | 1.082553 |
| C26 | H45 | 1.082130 |
| C26 | C28 | 1.389116 |
| C27 | H46 | 1.082039 |
| C27 | C28 | 1.387917 |
| C28 | H47 | 1.081768 |
Solvation input
| CPCM Dielectric | -0.03606402Eh |
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 | -2050.67308218 | Eh |
| Nuclear Repulsion | 2677.73065247 | Eh |
| Electronic Energy | -4728.40373465 | Eh |
| One Electron Energy | -8130.88063301 | Eh |
| Two Electron Energy | 3402.47689836 | Eh |
| Potential Energy | -4095.12090887 | Eh |
| Kinetic Energy | 2044.44782670 | Eh |
| Virial Ratio | 2.00304496 | |
| Dispersion correction | -0.022811447 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.76174 | -13.81323 | -0.05149 |
| y | -30.33967 | 29.81564 | -0.52403 |
| z | -13.90272 | 12.28346 | -1.61927 |
| μ [Debye] | 4.32799 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67308218 | Eh |
| Final Single Point Energy | -2050.69589362 | |
| CPCM Dielectric | -0.03606402 | Eh |
| Nuclear Repulsion | 2677.73065247 | Eh |
| Dispersion correction | -0.022811447 | Eh |
Report data
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