GENERAL INFO
| Title: | Cypermethrin_zeta_CONF51_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420874 |
| 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 | 1.719389 |
| Cl2 | C14 | 1.719953 |
| O3 | C15 | 1.412521 |
| O3 | C13 | 1.349745 |
| O4 | C13 | 1.204544 |
| O5 | C20 | 1.365432 |
| O5 | C23 | 1.374370 |
| N6 | C17 | 1.150046 |
| C7 | C9 | 1.526976 |
| C7 | C8 | 1.489485 |
| C7 | C11 | 1.508136 |
| C7 | C10 | 1.507147 |
| C8 | C9 | 1.507706 |
| C8 | H29 | 1.087356 |
| C8 | C12 | 1.479880 |
| C9 | H30 | 1.083925 |
| C9 | C13 | 1.468258 |
| C10 | H33 | 1.091328 |
| C10 | H32 | 1.091926 |
| C10 | H31 | 1.088000 |
| C11 | H36 | 1.091292 |
| C11 | H35 | 1.091382 |
| C11 | H34 | 1.090170 |
| C12 | H37 | 1.084071 |
| C12 | C14 | 1.324864 |
| C15 | H38 | 1.095385 |
| C15 | C17 | 1.464560 |
| C15 | C16 | 1.519148 |
| C16 | C19 | 1.389764 |
| C16 | C18 | 1.386956 |
| C18 | H39 | 1.081438 |
| C18 | C20 | 1.391387 |
| C19 | H40 | 1.083195 |
| C19 | C21 | 1.385421 |
| C20 | C22 | 1.387572 |
| C21 | H41 | 1.081568 |
| C21 | C22 | 1.385427 |
| C22 | H42 | 1.082426 |
| C23 | C25 | 1.387077 |
| C23 | C24 | 1.389039 |
| C24 | H43 | 1.082694 |
| C24 | C26 | 1.387395 |
| C25 | H44 | 1.082631 |
| C25 | C27 | 1.388226 |
| C26 | C28 | 1.389258 |
| C26 | H45 | 1.081958 |
| C27 | C28 | 1.387618 |
| C27 | H46 | 1.082077 |
| C28 | H47 | 1.081712 |
Solvation input
| CPCM Dielectric | -0.03494166Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.66987758 | Eh |
| Nuclear Repulsion | 2849.47889089 | Eh |
| Electronic Energy | -4900.14876847 | Eh |
| One Electron Energy | -8473.96029577 | Eh |
| Two Electron Energy | 3573.81152730 | Eh |
| Potential Energy | -4095.11601803 | Eh |
| Kinetic Energy | 2044.44614044 | Eh |
| Virial Ratio | 2.00304422 | |
| Dispersion correction | -0.028042190 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.12871 | 1.39341 | -1.73530 |
| y | -32.40768 | 31.32118 | -1.08650 |
| z | 19.02213 | -17.48304 | 1.53909 |
| μ [Debye] | 6.51045 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66987758 | Eh |
| Final Single Point Energy | -2050.69791977 | |
| CPCM Dielectric | -0.03494166 | Eh |
| Nuclear Repulsion | 2849.47889089 | Eh |
| Dispersion correction | -0.028042190 | Eh |
Report data
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