GENERAL INFO
| Title: | Cypermethrin_theta_CONF172_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421356 |
| 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 | 1.719282 |
| Cl2 | C14 | 1.719295 |
| O3 | C13 | 1.346106 |
| O3 | C15 | 1.427955 |
| O4 | C13 | 1.206407 |
| O5 | C23 | 1.374158 |
| O5 | C20 | 1.369056 |
| N6 | C17 | 1.150006 |
| C7 | C9 | 1.525431 |
| C7 | C11 | 1.508768 |
| C7 | C8 | 1.486773 |
| C7 | C10 | 1.508741 |
| C8 | C9 | 1.514936 |
| C8 | H29 | 1.087273 |
| C8 | C12 | 1.479186 |
| C9 | C13 | 1.468056 |
| C9 | H30 | 1.083668 |
| C10 | H33 | 1.087171 |
| C10 | H32 | 1.091237 |
| C10 | H31 | 1.091311 |
| C11 | H36 | 1.090818 |
| C11 | H35 | 1.091388 |
| C11 | H34 | 1.090192 |
| C12 | C14 | 1.324710 |
| C12 | H37 | 1.083939 |
| C15 | H38 | 1.093915 |
| C15 | C17 | 1.463010 |
| C15 | C16 | 1.507945 |
| C16 | C19 | 1.391081 |
| C16 | C18 | 1.386818 |
| C18 | H39 | 1.082542 |
| C18 | C20 | 1.387992 |
| C19 | C21 | 1.385376 |
| C19 | H40 | 1.083057 |
| C20 | C22 | 1.385837 |
| C21 | H41 | 1.081558 |
| C21 | C22 | 1.387769 |
| C22 | H42 | 1.082325 |
| C23 | C24 | 1.387506 |
| C23 | C25 | 1.390220 |
| C24 | H43 | 1.082634 |
| C24 | C26 | 1.387497 |
| C25 | H44 | 1.082988 |
| C25 | C27 | 1.387828 |
| C26 | H45 | 1.082033 |
| C26 | C28 | 1.388227 |
| C27 | H46 | 1.082390 |
| C27 | C28 | 1.388560 |
| C28 | H47 | 1.081635 |
Solvation input
| CPCM Dielectric | -0.03518083Eh |
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 | -2050.67049184 | Eh |
| Nuclear Repulsion | 2816.96056758 | Eh |
| Electronic Energy | -4867.63105942 | Eh |
| One Electron Energy | -8409.41815251 | Eh |
| Two Electron Energy | 3541.78709309 | Eh |
| Potential Energy | -4095.13920004 | Eh |
| Kinetic Energy | 2044.46870820 | Eh |
| Virial Ratio | 2.00303345 | |
| Dispersion correction | -0.026612434 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.86545 | -7.64170 | 2.22375 |
| y | 34.67172 | -33.63936 | 1.03235 |
| z | -11.51968 | 10.19525 | -1.32443 |
| μ [Debye] | 7.08288 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67049184 | Eh |
| Final Single Point Energy | -2050.69710427 | |
| CPCM Dielectric | -0.03518083 | Eh |
| Nuclear Repulsion | 2816.96056758 | Eh |
| Dispersion correction | -0.026612434 | Eh |
Report data
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