GENERAL INFO
| Title: | Cypermethrin_zeta_CONF238_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420919 |
| 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 | 1.719158 |
| Cl2 | C14 | 1.720097 |
| O3 | C13 | 1.345256 |
| O3 | C15 | 1.422905 |
| O4 | C13 | 1.206142 |
| O5 | C23 | 1.374161 |
| O5 | C20 | 1.367416 |
| N6 | C17 | 1.150570 |
| C7 | C9 | 1.526084 |
| C7 | C8 | 1.489258 |
| C7 | C11 | 1.508248 |
| C7 | C10 | 1.508184 |
| C8 | C9 | 1.509533 |
| C8 | C12 | 1.479872 |
| C8 | H29 | 1.087200 |
| C9 | C13 | 1.468776 |
| C9 | H30 | 1.083952 |
| C10 | H31 | 1.091153 |
| C10 | H32 | 1.087809 |
| C10 | H33 | 1.091366 |
| C11 | H36 | 1.090285 |
| C11 | H34 | 1.091499 |
| C11 | H35 | 1.090997 |
| C12 | C14 | 1.324964 |
| C12 | H37 | 1.083913 |
| C15 | C16 | 1.510482 |
| C15 | C17 | 1.463558 |
| C15 | H38 | 1.094655 |
| C16 | C19 | 1.390307 |
| C16 | C18 | 1.385576 |
| C18 | H39 | 1.083139 |
| C18 | C20 | 1.389056 |
| C19 | H40 | 1.082820 |
| C19 | C21 | 1.385602 |
| C20 | C22 | 1.386876 |
| C21 | H41 | 1.081602 |
| C21 | C22 | 1.387185 |
| C22 | H42 | 1.082395 |
| C23 | C25 | 1.387317 |
| C23 | C24 | 1.389778 |
| C24 | H43 | 1.083119 |
| C24 | C26 | 1.387546 |
| C25 | H44 | 1.082716 |
| C25 | C27 | 1.387868 |
| C26 | H45 | 1.082117 |
| C26 | C28 | 1.389010 |
| C27 | C28 | 1.388033 |
| C27 | H46 | 1.082225 |
| C28 | H47 | 1.081640 |
Solvation input
| CPCM Dielectric | -0.03576124Eh |
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 | -2050.67063046 | Eh |
| Nuclear Repulsion | 2774.24646620 | Eh |
| Electronic Energy | -4824.91709666 | Eh |
| One Electron Energy | -8324.12200010 | Eh |
| Two Electron Energy | 3499.20490344 | Eh |
| Potential Energy | -4095.13135331 | Eh |
| Kinetic Energy | 2044.46072285 | Eh |
| Virial Ratio | 2.00303743 | |
| Dispersion correction | -0.025168508 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.07336 | -4.61344 | -1.54008 |
| y | -26.35760 | 26.18117 | -0.17643 |
| z | -22.28227 | 20.36786 | -1.91440 |
| μ [Debye] | 6.26124 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67063046 | Eh |
| Final Single Point Energy | -2050.69579897 | |
| CPCM Dielectric | -0.03576124 | Eh |
| Nuclear Repulsion | 2774.2464662 | Eh |
| Dispersion correction | -0.025168508 | Eh |
Report data
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