GENERAL INFO
| Title: | Cypermethrin_zeta_CONF279_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458270 |
| 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 | 1.719560 |
| Cl2 | C14 | 1.720486 |
| O3 | C15 | 1.419172 |
| O3 | C13 | 1.346917 |
| O4 | C13 | 1.205154 |
| O5 | C23 | 1.372282 |
| O5 | C20 | 1.366140 |
| N6 | C17 | 1.150117 |
| C7 | C11 | 1.508252 |
| C7 | C8 | 1.491537 |
| C7 | C9 | 1.527440 |
| C7 | C10 | 1.507720 |
| C8 | C12 | 1.479550 |
| C8 | H29 | 1.087551 |
| C8 | C9 | 1.504840 |
| C9 | H30 | 1.083990 |
| C9 | C13 | 1.468236 |
| C10 | H33 | 1.091888 |
| C10 | H32 | 1.088289 |
| C10 | H31 | 1.091541 |
| C11 | H36 | 1.090167 |
| C11 | H34 | 1.091577 |
| C11 | H35 | 1.090996 |
| C12 | H37 | 1.084045 |
| C12 | C14 | 1.324689 |
| C15 | H38 | 1.095127 |
| C15 | C17 | 1.463459 |
| C15 | C16 | 1.513447 |
| C16 | C19 | 1.386648 |
| C16 | C18 | 1.388347 |
| C18 | H39 | 1.083284 |
| C18 | C20 | 1.386459 |
| C19 | H40 | 1.082371 |
| C19 | C21 | 1.387950 |
| C20 | C22 | 1.390273 |
| C21 | C22 | 1.386528 |
| C21 | H41 | 1.081676 |
| C22 | H42 | 1.082204 |
| C23 | C24 | 1.389121 |
| C23 | C25 | 1.387767 |
| C24 | H43 | 1.082563 |
| C24 | C26 | 1.388102 |
| C25 | H44 | 1.082592 |
| C25 | C27 | 1.387154 |
| C26 | H45 | 1.082081 |
| C26 | C28 | 1.388578 |
| C27 | H46 | 1.082084 |
| C27 | C28 | 1.388249 |
| C28 | H47 | 1.081706 |
Solvation input
| CPCM Dielectric | -0.03615213Eh |
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 | -2050.66994025 | Eh |
| Nuclear Repulsion | 2752.28267197 | Eh |
| Electronic Energy | -4802.95261222 | Eh |
| One Electron Energy | -8280.21859723 | Eh |
| Two Electron Energy | 3477.26598502 | Eh |
| Potential Energy | -4095.13356309 | Eh |
| Kinetic Energy | 2044.46362284 | Eh |
| Virial Ratio | 2.00303567 | |
| Dispersion correction | -0.025405812 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.91264 | 4.67887 | -1.23377 |
| y | -40.19311 | 39.11184 | -1.08127 |
| z | 18.23611 | -16.35964 | 1.87647 |
| μ [Debye] | 6.33540 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66994025 | Eh |
| Final Single Point Energy | -2050.69534606 | |
| CPCM Dielectric | -0.03615213 | Eh |
| Nuclear Repulsion | 2752.28267197 | Eh |
| Dispersion correction | -0.025405812 | Eh |
Report data
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