GENERAL INFO
| Title: | Cypermethrin_zeta_CONF144_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420942 |
| 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 | 1.721570 |
| Cl2 | C14 | 1.723039 |
| O3 | C13 | 1.344384 |
| O3 | C15 | 1.421661 |
| O4 | C13 | 1.205098 |
| O5 | C23 | 1.374465 |
| O5 | C20 | 1.366101 |
| N6 | C17 | 1.150070 |
| C7 | C11 | 1.509223 |
| C7 | C9 | 1.517422 |
| C7 | C8 | 1.501954 |
| C7 | C10 | 1.508371 |
| C8 | C12 | 1.467759 |
| C8 | H29 | 1.084200 |
| C8 | C9 | 1.514776 |
| C9 | H30 | 1.084012 |
| C9 | C13 | 1.470933 |
| C10 | H32 | 1.091909 |
| C10 | H33 | 1.091668 |
| C10 | H31 | 1.088205 |
| C11 | H35 | 1.091685 |
| C11 | H34 | 1.088933 |
| C11 | H36 | 1.091368 |
| C12 | C14 | 1.326905 |
| C12 | H37 | 1.083548 |
| C15 | C16 | 1.510405 |
| C15 | C17 | 1.464065 |
| C15 | H38 | 1.095381 |
| C16 | C18 | 1.385063 |
| C16 | C19 | 1.390135 |
| C18 | H39 | 1.083240 |
| C18 | C20 | 1.388734 |
| C19 | H40 | 1.082446 |
| C19 | C21 | 1.385750 |
| C20 | C22 | 1.388622 |
| C21 | C22 | 1.388037 |
| C21 | H41 | 1.081698 |
| C22 | H42 | 1.082215 |
| C23 | C24 | 1.386710 |
| C23 | C25 | 1.389276 |
| C24 | H43 | 1.082477 |
| C24 | C26 | 1.388073 |
| C25 | H44 | 1.082639 |
| C25 | C27 | 1.387458 |
| C26 | H45 | 1.081954 |
| C26 | C28 | 1.387977 |
| C27 | H46 | 1.082138 |
| C27 | C28 | 1.388942 |
| C28 | H47 | 1.081673 |
Solvation input
| CPCM Dielectric | -0.03767508Eh |
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 | -2050.67308877 | Eh |
| Nuclear Repulsion | 2666.32653534 | Eh |
| Electronic Energy | -4716.99962411 | Eh |
| One Electron Energy | -8107.98350481 | Eh |
| Two Electron Energy | 3390.98388070 | Eh |
| Potential Energy | -4095.12059854 | Eh |
| Kinetic Energy | 2044.44750977 | Eh |
| Virial Ratio | 2.00304512 | |
| Dispersion correction | -0.023256612 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.69112 | -6.92624 | -1.23512 |
| y | -37.43172 | 36.27139 | -1.16033 |
| z | -15.47967 | 13.73368 | -1.74598 |
| μ [Debye] | 6.18464 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67308877 | Eh |
| Final Single Point Energy | -2050.69634538 | |
| CPCM Dielectric | -0.03767508 | Eh |
| Nuclear Repulsion | 2666.32653534 | Eh |
| Dispersion correction | -0.023256612 | Eh |
Report data
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