GENERAL INFO
| Title: | Cypermethrin_theta_CONF78_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421303 |
| 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 | 1.721619 |
| Cl2 | C14 | 1.721698 |
| O3 | C15 | 1.420726 |
| O3 | C13 | 1.344738 |
| O4 | C13 | 1.205210 |
| O5 | C20 | 1.366892 |
| O5 | C23 | 1.375533 |
| N6 | C17 | 1.150106 |
| C7 | C10 | 1.508918 |
| C7 | C8 | 1.502294 |
| C7 | C9 | 1.518704 |
| C7 | C11 | 1.508618 |
| C8 | H29 | 1.084088 |
| C8 | C9 | 1.513467 |
| C8 | C12 | 1.468230 |
| C9 | H30 | 1.084029 |
| C9 | C13 | 1.470587 |
| C10 | H32 | 1.091666 |
| C10 | H33 | 1.091120 |
| C10 | H31 | 1.087472 |
| C11 | H34 | 1.091006 |
| C11 | H35 | 1.089071 |
| C11 | H36 | 1.091444 |
| C12 | C14 | 1.326563 |
| C12 | H37 | 1.083485 |
| C15 | C16 | 1.511037 |
| C15 | C17 | 1.463692 |
| C15 | H38 | 1.094670 |
| C16 | C19 | 1.385953 |
| C16 | C18 | 1.390298 |
| C18 | C20 | 1.387350 |
| C18 | H39 | 1.083756 |
| C19 | C21 | 1.388163 |
| C19 | H40 | 1.082290 |
| C20 | C22 | 1.390157 |
| C21 | C22 | 1.384312 |
| C21 | H41 | 1.081540 |
| C22 | H42 | 1.082434 |
| C23 | C25 | 1.389356 |
| C23 | C24 | 1.386320 |
| C24 | H43 | 1.082402 |
| C24 | C26 | 1.388437 |
| C25 | C27 | 1.386981 |
| C25 | H44 | 1.082861 |
| C26 | C28 | 1.387478 |
| C26 | H45 | 1.082020 |
| C27 | C28 | 1.389289 |
| C27 | H46 | 1.081989 |
| C28 | H47 | 1.081678 |
Solvation input
| CPCM Dielectric | -0.03679817Eh |
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 | -2050.67315103 | Eh |
| Nuclear Repulsion | 2740.56841130 | Eh |
| Electronic Energy | -4791.24156233 | Eh |
| One Electron Energy | -8256.50314705 | Eh |
| Two Electron Energy | 3465.26158472 | Eh |
| Potential Energy | -4095.13147667 | Eh |
| Kinetic Energy | 2044.45832564 | Eh |
| Virial Ratio | 2.00303984 | |
| Dispersion correction | -0.024235095 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.60801 | 4.37943 | 0.77142 |
| y | 35.82120 | -35.13859 | 0.68261 |
| z | 12.09036 | -11.10440 | 0.98596 |
| μ [Debye] | 3.62432 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67315103 | Eh |
| Final Single Point Energy | -2050.69738613 | |
| CPCM Dielectric | -0.03679817 | Eh |
| Nuclear Repulsion | 2740.5684113 | Eh |
| Dispersion correction | -0.024235095 | Eh |
Report data
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