GENERAL INFO
| Title: | Cypermethrin_theta_CONF74_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421399 |
| 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 | 1.719534 |
| Cl2 | C14 | 1.719319 |
| O3 | C13 | 1.342442 |
| O3 | C15 | 1.417205 |
| O4 | C13 | 1.204452 |
| O5 | C23 | 1.372523 |
| O5 | C20 | 1.361882 |
| N6 | C17 | 1.148825 |
| C7 | C11 | 1.510169 |
| C7 | C8 | 1.488857 |
| C7 | C9 | 1.517072 |
| C7 | C10 | 1.508537 |
| C8 | C12 | 1.479645 |
| C8 | H29 | 1.087498 |
| C8 | C9 | 1.519624 |
| C9 | C13 | 1.470167 |
| C9 | H30 | 1.083990 |
| C10 | H31 | 1.091368 |
| C10 | H33 | 1.087332 |
| C10 | H32 | 1.091518 |
| C11 | H36 | 1.090628 |
| C11 | H34 | 1.091732 |
| C11 | H35 | 1.091166 |
| C12 | C14 | 1.325574 |
| C12 | H37 | 1.084095 |
| C15 | H38 | 1.094523 |
| C15 | C17 | 1.470363 |
| C15 | C16 | 1.509664 |
| C16 | C19 | 1.385333 |
| C16 | C18 | 1.390145 |
| C18 | H39 | 1.083022 |
| C18 | C20 | 1.385552 |
| C19 | H40 | 1.082493 |
| C19 | C21 | 1.389750 |
| C20 | C22 | 1.391319 |
| C21 | H41 | 1.081932 |
| C21 | C22 | 1.384089 |
| C22 | H42 | 1.082774 |
| C23 | C24 | 1.389975 |
| C23 | C25 | 1.386076 |
| C24 | C26 | 1.386595 |
| C24 | H43 | 1.083115 |
| C25 | C27 | 1.388621 |
| C25 | H44 | 1.082857 |
| C26 | H45 | 1.082447 |
| C26 | C28 | 1.389012 |
| C27 | C28 | 1.387264 |
| C27 | H46 | 1.082400 |
| C28 | H47 | 1.081726 |
Solvation input
| CPCM Dielectric | -0.03337122Eh |
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 | -2050.68285137 | Eh |
| Nuclear Repulsion | 2926.24904912 | Eh |
| Electronic Energy | -4976.93190049 | Eh |
| One Electron Energy | -8628.58804082 | Eh |
| Two Electron Energy | 3651.65614033 | Eh |
| Potential Energy | -4095.16484667 | Eh |
| Kinetic Energy | 2044.48199530 | Eh |
| Virial Ratio | 2.00303297 | |
| Dispersion correction | -0.027895363 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.47671 | 8.09657 | 0.61986 |
| y | -10.72969 | 10.21284 | -0.51685 |
| z | 19.45006 | -16.51022 | 2.93983 |
| μ [Debye] | 7.74893 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68285137 | Eh |
| Final Single Point Energy | -2050.71074673 | |
| CPCM Dielectric | -0.03337122 | Eh |
| Nuclear Repulsion | 2926.24904912 | Eh |
| Dispersion correction | -0.027895363 | Eh |
Report data
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