GENERAL INFO
| Title: | Cypermethrin_beta_CONF92_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421847 |
| 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 | 1.721154 |
| Cl2 | C14 | 1.723036 |
| O3 | C13 | 1.344195 |
| O3 | C15 | 1.421237 |
| O4 | C13 | 1.203545 |
| O5 | C20 | 1.361428 |
| O5 | C23 | 1.370369 |
| N6 | C17 | 1.148534 |
| C7 | C10 | 1.509095 |
| C7 | C11 | 1.510158 |
| C7 | C8 | 1.499725 |
| C7 | C9 | 1.514506 |
| C8 | H29 | 1.084189 |
| C8 | C9 | 1.522117 |
| C8 | C12 | 1.466938 |
| C9 | C13 | 1.472086 |
| C9 | H30 | 1.083947 |
| C10 | H31 | 1.087188 |
| C10 | H33 | 1.091463 |
| C10 | H32 | 1.091686 |
| C11 | H34 | 1.091579 |
| C11 | H35 | 1.091323 |
| C11 | H36 | 1.089216 |
| C12 | H37 | 1.083481 |
| C12 | C14 | 1.327135 |
| C15 | C17 | 1.464859 |
| C15 | H38 | 1.095191 |
| C15 | C16 | 1.511781 |
| C16 | C19 | 1.389183 |
| C16 | C18 | 1.386390 |
| C18 | H39 | 1.083016 |
| C18 | C20 | 1.389517 |
| C19 | H40 | 1.082751 |
| C19 | C21 | 1.386084 |
| C20 | C22 | 1.388490 |
| C21 | H41 | 1.081976 |
| C21 | C22 | 1.385960 |
| C22 | H42 | 1.082720 |
| C23 | C25 | 1.389874 |
| C23 | C24 | 1.386974 |
| C24 | H43 | 1.082947 |
| C24 | C26 | 1.387947 |
| C25 | H44 | 1.083132 |
| C25 | C27 | 1.387194 |
| C26 | H45 | 1.082380 |
| C26 | C28 | 1.387686 |
| C27 | H46 | 1.082415 |
| C27 | C28 | 1.388806 |
| C28 | H47 | 1.082073 |
Solvation input
| CPCM Dielectric | -0.03124372Eh |
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 | -2050.68583414 | Eh |
| Nuclear Repulsion | 2739.37117227 | Eh |
| Electronic Energy | -4790.05700641 | Eh |
| One Electron Energy | -8254.17423203 | Eh |
| Two Electron Energy | 3464.11722562 | Eh |
| Potential Energy | -4095.15726633 | Eh |
| Kinetic Energy | 2044.47143219 | Eh |
| Virial Ratio | 2.00303961 | |
| Dispersion correction | -0.023436887 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.01906 | -10.20029 | -1.18123 |
| y | 1.60655 | -2.25941 | -0.65286 |
| z | 26.76915 | -25.96807 | 0.80107 |
| μ [Debye] | 3.98927 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68583414 | Eh |
| Final Single Point Energy | -2050.70927103 | |
| CPCM Dielectric | -0.03124372 | Eh |
| Nuclear Repulsion | 2739.37117227 | Eh |
| Dispersion correction | -0.023436887 | Eh |
Report data
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