GENERAL INFO
| Title: | Cypermethrin_zeta_CONF16_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420933 |
| 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 | 1.719566 |
| Cl2 | C14 | 1.722050 |
| O3 | C13 | 1.339557 |
| O3 | C15 | 1.418721 |
| O4 | C13 | 1.206325 |
| O5 | C23 | 1.381932 |
| O5 | C20 | 1.364401 |
| N6 | C17 | 1.150056 |
| C7 | C8 | 1.503483 |
| C7 | C11 | 1.508483 |
| C7 | C9 | 1.516700 |
| C7 | C10 | 1.508032 |
| C8 | H29 | 1.083514 |
| C8 | C12 | 1.469603 |
| C8 | C9 | 1.513172 |
| C9 | C13 | 1.473852 |
| C9 | H30 | 1.084646 |
| C10 | H31 | 1.087619 |
| C10 | H32 | 1.091285 |
| C10 | H33 | 1.090980 |
| C11 | H36 | 1.091246 |
| C11 | H34 | 1.091051 |
| C11 | H35 | 1.089135 |
| C12 | C14 | 1.326444 |
| C12 | H37 | 1.083458 |
| C15 | C17 | 1.463163 |
| C15 | H38 | 1.094916 |
| C15 | C16 | 1.513601 |
| C16 | C18 | 1.390324 |
| C16 | C19 | 1.384739 |
| C18 | C20 | 1.387357 |
| C18 | H39 | 1.082313 |
| C19 | H40 | 1.082503 |
| C19 | C21 | 1.389471 |
| C20 | C22 | 1.392471 |
| C21 | H41 | 1.081724 |
| C21 | C22 | 1.383360 |
| C22 | H42 | 1.082503 |
| C23 | C24 | 1.385753 |
| C23 | C25 | 1.386547 |
| C24 | C26 | 1.388797 |
| C24 | H43 | 1.082800 |
| C25 | C27 | 1.387807 |
| C25 | H44 | 1.083051 |
| C26 | C28 | 1.388531 |
| C26 | H45 | 1.082274 |
| C27 | C28 | 1.389112 |
| C27 | H46 | 1.082218 |
| C28 | H47 | 1.081712 |
Solvation input
| CPCM Dielectric | -0.03774938Eh |
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 | -2050.67097062 | Eh |
| Nuclear Repulsion | 2934.74096837 | Eh |
| Electronic Energy | -4985.41193898 | Eh |
| One Electron Energy | -8644.75545745 | Eh |
| Two Electron Energy | 3659.34351846 | Eh |
| Potential Energy | -4095.13013863 | Eh |
| Kinetic Energy | 2044.45916801 | Eh |
| Virial Ratio | 2.00303836 | |
| Dispersion correction | -0.029064199 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.08246 | -14.61335 | -0.53089 |
| y | 9.79584 | -8.79896 | 0.99688 |
| z | 8.44582 | -7.18935 | 1.25647 |
| μ [Debye] | 4.29432 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67097062 | Eh |
| Final Single Point Energy | -2050.70003481 | |
| CPCM Dielectric | -0.03774938 | Eh |
| Nuclear Repulsion | 2934.74096837 | Eh |
| Dispersion correction | -0.029064199 | Eh |
Report data
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