GENERAL INFO
| Title: | Cypermethrin_zeta_CONF72_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420856 |
| 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 | 1.721909 |
| Cl2 | C14 | 1.722166 |
| O3 | C15 | 1.421018 |
| O3 | C13 | 1.345525 |
| O4 | C13 | 1.204566 |
| O5 | C20 | 1.367588 |
| O5 | C23 | 1.374831 |
| N6 | C17 | 1.149994 |
| C7 | C9 | 1.518298 |
| C7 | C11 | 1.508322 |
| C7 | C8 | 1.505203 |
| C7 | C10 | 1.509098 |
| C8 | C9 | 1.508789 |
| C8 | H29 | 1.084051 |
| C8 | C12 | 1.467917 |
| C9 | C13 | 1.471986 |
| C9 | H30 | 1.084484 |
| C10 | H31 | 1.091802 |
| C10 | H33 | 1.088079 |
| C10 | H32 | 1.091325 |
| C11 | H35 | 1.091340 |
| C11 | H34 | 1.089086 |
| C11 | H36 | 1.091068 |
| C12 | H37 | 1.083662 |
| C12 | C14 | 1.326826 |
| C15 | H38 | 1.095073 |
| C15 | C17 | 1.463442 |
| C15 | C16 | 1.512867 |
| C16 | C18 | 1.389188 |
| C16 | C19 | 1.386472 |
| C18 | H39 | 1.083335 |
| C18 | C20 | 1.385872 |
| C19 | H40 | 1.082285 |
| C19 | C21 | 1.388191 |
| C20 | C22 | 1.390546 |
| C21 | C22 | 1.385515 |
| C21 | H41 | 1.081563 |
| C22 | H42 | 1.082300 |
| C23 | C25 | 1.389236 |
| C23 | C24 | 1.386651 |
| C24 | H43 | 1.082577 |
| C24 | C26 | 1.388310 |
| C25 | H44 | 1.082890 |
| C25 | C27 | 1.387402 |
| C26 | H45 | 1.082158 |
| C26 | C28 | 1.387856 |
| C27 | H46 | 1.082090 |
| C27 | C28 | 1.389166 |
| C28 | H47 | 1.081819 |
Solvation input
| CPCM Dielectric | -0.03738949Eh |
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 | -2050.67239533 | Eh |
| Nuclear Repulsion | 2709.75485457 | Eh |
| Electronic Energy | -4760.42724991 | Eh |
| One Electron Energy | -8194.92526476 | Eh |
| Two Electron Energy | 3434.49801485 | Eh |
| Potential Energy | -4095.12311537 | Eh |
| Kinetic Energy | 2044.45072004 | Eh |
| Virial Ratio | 2.00304320 | |
| Dispersion correction | -0.024604310 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.96222 | -1.69301 | -0.73080 |
| y | -42.13848 | 40.89866 | -1.23982 |
| z | 3.66964 | -2.80850 | 0.86114 |
| μ [Debye] | 4.26293 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67239533 | Eh |
| Final Single Point Energy | -2050.69699964 | |
| CPCM Dielectric | -0.03738949 | Eh |
| Nuclear Repulsion | 2709.75485457 | Eh |
| Dispersion correction | -0.024604310 | Eh |
Report data
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