GENERAL INFO
| Title: | Cypermethrin_beta_CONF71_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457321 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721550 |
| Cl2 | C14 | 1.722435 |
| O3 | C13 | 1.343378 |
| O3 | C15 | 1.424621 |
| O4 | C13 | 1.203925 |
| O5 | C23 | 1.368947 |
| O5 | C20 | 1.362061 |
| N6 | C17 | 1.148056 |
| C7 | C10 | 1.509212 |
| C7 | C11 | 1.509891 |
| C7 | C9 | 1.514626 |
| C7 | C8 | 1.498522 |
| C8 | C12 | 1.466920 |
| C8 | H29 | 1.084114 |
| C8 | C9 | 1.523980 |
| C9 | H30 | 1.083918 |
| C9 | C13 | 1.471792 |
| C10 | H33 | 1.091619 |
| C10 | H32 | 1.091670 |
| C10 | H31 | 1.087270 |
| C11 | H34 | 1.091619 |
| C11 | H36 | 1.089384 |
| C11 | H35 | 1.091380 |
| C12 | C14 | 1.327351 |
| C12 | H37 | 1.083361 |
| C15 | C17 | 1.463921 |
| C15 | H38 | 1.094714 |
| C15 | C16 | 1.510515 |
| C16 | C18 | 1.386262 |
| C16 | C19 | 1.390131 |
| C18 | C20 | 1.389053 |
| C18 | H39 | 1.082995 |
| C19 | H40 | 1.083225 |
| C19 | C21 | 1.385749 |
| C20 | C22 | 1.387767 |
| C21 | C22 | 1.386500 |
| C21 | H41 | 1.081930 |
| C22 | H42 | 1.082774 |
| C23 | C24 | 1.389929 |
| C23 | C25 | 1.387493 |
| C24 | H43 | 1.082999 |
| C24 | C26 | 1.387644 |
| C25 | H44 | 1.082848 |
| C25 | C27 | 1.387222 |
| C26 | C28 | 1.388264 |
| C26 | H45 | 1.082423 |
| C27 | H46 | 1.082386 |
| C27 | C28 | 1.387864 |
| C28 | H47 | 1.082005 |
Solvation input
| CPCM Dielectric | -0.03055378Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68604315 | Eh |
| Nuclear Repulsion | 2768.71251206 | Eh |
| Electronic Energy | -4819.39855521 | Eh |
| One Electron Energy | -8312.88413130 | Eh |
| Two Electron Energy | 3493.48557609 | Eh |
| Potential Energy | -4095.16292812 | Eh |
| Kinetic Energy | 2044.47688497 | Eh |
| Virial Ratio | 2.00303704 | |
| Dispersion correction | -0.023743624 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.56910 | -7.88779 | -1.31869 |
| y | -2.95215 | 2.29153 | -0.66063 |
| z | 25.43397 | -24.85278 | 0.58119 |
| μ [Debye] | 4.02949 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68604315 | Eh |
| Final Single Point Energy | -2050.70978678 | |
| CPCM Dielectric | -0.03055378 | Eh |
| Nuclear Repulsion | 2768.71251206 | Eh |
| Dispersion correction | -0.023743624 | Eh |
Report data
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