GENERAL INFO
| Title: | Cypermethrin_beta_CONF249_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421944 |
| 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 | 1.721487 |
| Cl2 | C14 | 1.722858 |
| O3 | C15 | 1.427795 |
| O3 | C13 | 1.338864 |
| O4 | C13 | 1.204676 |
| O5 | C20 | 1.360745 |
| O5 | C23 | 1.370115 |
| N6 | C17 | 1.148304 |
| C7 | C10 | 1.509850 |
| C7 | C9 | 1.515820 |
| C7 | C11 | 1.509040 |
| C7 | C8 | 1.504423 |
| C8 | C9 | 1.514298 |
| C8 | C12 | 1.468031 |
| C8 | H29 | 1.083196 |
| C9 | H30 | 1.084631 |
| C9 | C13 | 1.474967 |
| C10 | H31 | 1.091850 |
| C10 | H33 | 1.087812 |
| C10 | H32 | 1.091530 |
| C11 | H35 | 1.091492 |
| C11 | H34 | 1.091568 |
| C11 | H36 | 1.089389 |
| C12 | H37 | 1.083556 |
| C12 | C14 | 1.327106 |
| C15 | C16 | 1.508947 |
| C15 | C17 | 1.463367 |
| C15 | H38 | 1.093627 |
| C16 | C19 | 1.387543 |
| C16 | C18 | 1.391994 |
| C18 | C20 | 1.387624 |
| C18 | H39 | 1.084059 |
| C19 | C21 | 1.387965 |
| C19 | H40 | 1.081911 |
| C20 | C22 | 1.391013 |
| C21 | C22 | 1.383439 |
| C21 | H41 | 1.081953 |
| C22 | H42 | 1.082799 |
| C23 | C24 | 1.386849 |
| C23 | C25 | 1.389127 |
| C24 | H43 | 1.082948 |
| C24 | C26 | 1.387838 |
| C25 | H44 | 1.083144 |
| C25 | C27 | 1.387196 |
| C26 | C28 | 1.387916 |
| C26 | H45 | 1.082445 |
| C27 | C28 | 1.388850 |
| C27 | H46 | 1.082402 |
| C28 | H47 | 1.082052 |
Solvation input
| CPCM Dielectric | -0.03145141Eh |
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 | -2050.68450846 | Eh |
| Nuclear Repulsion | 2803.63891073 | Eh |
| Electronic Energy | -4854.32341919 | Eh |
| One Electron Energy | -8382.22696228 | Eh |
| Two Electron Energy | 3527.90354309 | Eh |
| Potential Energy | -4095.15143451 | Eh |
| Kinetic Energy | 2044.46692605 | Eh |
| Virial Ratio | 2.00304118 | |
| Dispersion correction | -0.026134840 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.77494 | -14.03923 | -0.26429 |
| y | 15.27073 | -15.44237 | -0.17164 |
| z | 26.56634 | -24.31276 | 2.25358 |
| μ [Debye] | 5.78389 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68450846 | Eh |
| Final Single Point Energy | -2050.7106433 | |
| CPCM Dielectric | -0.03145141 | Eh |
| Nuclear Repulsion | 2803.63891073 | Eh |
| Dispersion correction | -0.026134840 | Eh |
Report data
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