GENERAL INFO
| Title: | Cypermethrin_theta_CONF57_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421324 |
| 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 | 1.722122 |
| Cl2 | C14 | 1.722157 |
| O3 | C15 | 1.418826 |
| O3 | C13 | 1.346080 |
| O4 | C13 | 1.205188 |
| O5 | C20 | 1.370298 |
| O5 | C23 | 1.375139 |
| N6 | C17 | 1.150189 |
| C7 | C11 | 1.509061 |
| C7 | C8 | 1.503262 |
| C7 | C10 | 1.509048 |
| C7 | C9 | 1.520610 |
| C8 | C12 | 1.467828 |
| C8 | H29 | 1.083910 |
| C8 | C9 | 1.511141 |
| C9 | H30 | 1.084252 |
| C9 | C13 | 1.471784 |
| C10 | H31 | 1.087739 |
| C10 | H33 | 1.091009 |
| C10 | H32 | 1.091690 |
| C11 | H34 | 1.088907 |
| C11 | H35 | 1.091432 |
| C11 | H36 | 1.090942 |
| C12 | C14 | 1.326723 |
| C12 | H37 | 1.083695 |
| C15 | C16 | 1.514274 |
| C15 | H38 | 1.095257 |
| C15 | C17 | 1.462839 |
| C16 | C19 | 1.386553 |
| C16 | C18 | 1.389013 |
| C18 | C20 | 1.385586 |
| C18 | H39 | 1.083245 |
| C19 | C21 | 1.387951 |
| C19 | H40 | 1.082633 |
| C20 | C22 | 1.390020 |
| C21 | C22 | 1.385539 |
| C21 | H41 | 1.081534 |
| C22 | H42 | 1.082551 |
| C23 | C25 | 1.387599 |
| C23 | C24 | 1.390741 |
| C24 | H43 | 1.083562 |
| C24 | C26 | 1.387800 |
| C25 | H44 | 1.083286 |
| C25 | C27 | 1.388161 |
| C26 | C28 | 1.389119 |
| C26 | H45 | 1.082694 |
| C27 | H46 | 1.082544 |
| C27 | C28 | 1.389001 |
| C28 | H47 | 1.081940 |
Solvation input
| CPCM Dielectric | -0.03772239Eh |
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 | -2050.67244987 | Eh |
| Nuclear Repulsion | 2754.88071580 | Eh |
| Electronic Energy | -4805.55316567 | Eh |
| One Electron Energy | -8284.85955640 | Eh |
| Two Electron Energy | 3479.30639072 | Eh |
| Potential Energy | -4095.10328718 | Eh |
| Kinetic Energy | 2044.43083731 | Eh |
| Virial Ratio | 2.00305298 | |
| Dispersion correction | -0.025643642 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.83436 | 4.95615 | 1.12179 |
| y | 37.93970 | -36.70811 | 1.23160 |
| z | -1.39106 | 2.05819 | 0.66713 |
| μ [Debye] | 4.56131 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67244987 | Eh |
| Final Single Point Energy | -2050.69809351 | |
| CPCM Dielectric | -0.03772239 | Eh |
| Nuclear Repulsion | 2754.8807158 | Eh |
| Dispersion correction | -0.025643642 | Eh |
Report data
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