GENERAL INFO
| Title: | Cypermethrin_theta_CONF75_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421306 |
| 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 | 1.722593 |
| Cl2 | C14 | 1.722267 |
| O3 | C15 | 1.425954 |
| O3 | C13 | 1.343895 |
| O4 | C13 | 1.205551 |
| O5 | C20 | 1.370643 |
| O5 | C23 | 1.376632 |
| N6 | C17 | 1.150612 |
| C7 | C10 | 1.508016 |
| C7 | C8 | 1.501010 |
| C7 | C11 | 1.509046 |
| C7 | C9 | 1.517722 |
| C8 | C12 | 1.468085 |
| C8 | H29 | 1.084416 |
| C8 | C9 | 1.516169 |
| C9 | H30 | 1.083931 |
| C9 | C13 | 1.471237 |
| C10 | H31 | 1.091358 |
| C10 | H33 | 1.087687 |
| C10 | H32 | 1.091144 |
| C11 | H34 | 1.091242 |
| C11 | H36 | 1.089041 |
| C11 | H35 | 1.090928 |
| C12 | H37 | 1.083618 |
| C12 | C14 | 1.326731 |
| C15 | H38 | 1.092316 |
| C15 | C17 | 1.465907 |
| C15 | C16 | 1.509992 |
| C16 | C19 | 1.391501 |
| C16 | C18 | 1.387629 |
| C18 | H39 | 1.081799 |
| C18 | C20 | 1.387882 |
| C19 | C21 | 1.385748 |
| C19 | H40 | 1.082565 |
| C20 | C22 | 1.386176 |
| C21 | C22 | 1.387264 |
| C21 | H41 | 1.081623 |
| C22 | H42 | 1.082407 |
| C23 | C25 | 1.386501 |
| C23 | C24 | 1.390082 |
| C24 | H43 | 1.082665 |
| C24 | C26 | 1.386928 |
| C25 | H44 | 1.082509 |
| C25 | C27 | 1.388331 |
| C26 | H45 | 1.082473 |
| C26 | C28 | 1.388945 |
| C27 | H46 | 1.082041 |
| C27 | C28 | 1.387735 |
| C28 | H47 | 1.081689 |
Solvation input
| CPCM Dielectric | -0.03986556Eh |
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 | -2050.67093293 | Eh |
| Nuclear Repulsion | 2850.83827057 | Eh |
| Electronic Energy | -4901.50920351 | Eh |
| One Electron Energy | -8477.98598638 | Eh |
| Two Electron Energy | 3576.47678287 | Eh |
| Potential Energy | -4095.12360856 | Eh |
| Kinetic Energy | 2044.45267562 | Eh |
| Virial Ratio | 2.00304153 | |
| Dispersion correction | -0.026011427 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.58685 | 14.01721 | -0.56963 |
| y | -5.96103 | 4.24230 | -1.71873 |
| z | -11.80100 | 14.01970 | 2.21870 |
| μ [Debye] | 7.27911 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67093293 | Eh |
| Final Single Point Energy | -2050.69694436 | |
| CPCM Dielectric | -0.03986556 | Eh |
| Nuclear Repulsion | 2850.83827057 | Eh |
| Dispersion correction | -0.026011427 | Eh |
Report data
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