GENERAL INFO
| Title: | Cypermethrin_zeta_CONF157_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421105 |
| 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 | 1.720556 |
| Cl2 | C14 | 1.722470 |
| O3 | C13 | 1.345231 |
| O3 | C15 | 1.419048 |
| O4 | C13 | 1.203324 |
| O5 | C23 | 1.369469 |
| O5 | C20 | 1.363688 |
| N6 | C17 | 1.148450 |
| C7 | C11 | 1.509961 |
| C7 | C8 | 1.499688 |
| C7 | C10 | 1.509501 |
| C7 | C9 | 1.516392 |
| C8 | H29 | 1.084055 |
| C8 | C12 | 1.467203 |
| C8 | C9 | 1.521328 |
| C9 | H30 | 1.083919 |
| C9 | C13 | 1.471401 |
| C10 | H31 | 1.091455 |
| C10 | H33 | 1.091525 |
| C10 | H32 | 1.087038 |
| C11 | H35 | 1.091570 |
| C11 | H34 | 1.089317 |
| C11 | H36 | 1.091383 |
| C12 | C14 | 1.327292 |
| C12 | H37 | 1.083473 |
| C15 | C17 | 1.464024 |
| C15 | H38 | 1.094536 |
| C15 | C16 | 1.510399 |
| C16 | C19 | 1.386261 |
| C16 | C18 | 1.389496 |
| C18 | H39 | 1.083726 |
| C18 | C20 | 1.385027 |
| C19 | H40 | 1.082510 |
| C19 | C21 | 1.388582 |
| C20 | C22 | 1.391274 |
| C21 | H41 | 1.081890 |
| C21 | C22 | 1.384955 |
| C22 | H42 | 1.082787 |
| C23 | C24 | 1.387142 |
| C23 | C25 | 1.389475 |
| C24 | C26 | 1.387565 |
| C24 | H43 | 1.082823 |
| C25 | C27 | 1.387344 |
| C25 | H44 | 1.082990 |
| C26 | C28 | 1.387755 |
| C26 | H45 | 1.082286 |
| C27 | C28 | 1.388610 |
| C27 | H46 | 1.082425 |
| C28 | H47 | 1.081930 |
Solvation input
| CPCM Dielectric | -0.03091909Eh |
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 | -2050.68642275 | Eh |
| Nuclear Repulsion | 2655.56190303 | Eh |
| Electronic Energy | -4706.24832578 | Eh |
| One Electron Energy | -8086.45002711 | Eh |
| Two Electron Energy | 3380.20170133 | Eh |
| Potential Energy | -4095.16553048 | Eh |
| Kinetic Energy | 2044.47910773 | Eh |
| Virial Ratio | 2.00303614 | |
| Dispersion correction | -0.022661125 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.18228 | -0.78786 | -0.60559 |
| y | -38.04223 | 37.03444 | -1.00779 |
| z | 24.31972 | -22.29592 | 2.02381 |
| μ [Debye] | 5.94920 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68642275 | Eh |
| Final Single Point Energy | -2050.70908388 | |
| CPCM Dielectric | -0.03091909 | Eh |
| Nuclear Repulsion | 2655.56190303 | Eh |
| Dispersion correction | -0.022661125 | Eh |
Report data
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