GENERAL INFO
| Title: | Cypermethrin_zeta_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421047 |
| 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 | 1.720902 |
| Cl2 | C14 | 1.722890 |
| O3 | C15 | 1.412908 |
| O3 | C13 | 1.348865 |
| O4 | C13 | 1.201706 |
| O5 | C20 | 1.366646 |
| O5 | C23 | 1.369880 |
| N6 | C17 | 1.147943 |
| C7 | C8 | 1.501954 |
| C7 | C11 | 1.508830 |
| C7 | C10 | 1.508278 |
| C7 | C9 | 1.518029 |
| C8 | H29 | 1.084081 |
| C8 | C12 | 1.467730 |
| C8 | C9 | 1.513894 |
| C9 | H30 | 1.084315 |
| C9 | C13 | 1.472460 |
| C10 | H32 | 1.091450 |
| C10 | H33 | 1.091290 |
| C10 | H31 | 1.087989 |
| C11 | H36 | 1.091622 |
| C11 | H35 | 1.089233 |
| C11 | H34 | 1.091483 |
| C12 | C14 | 1.326674 |
| C12 | H37 | 1.083532 |
| C15 | C16 | 1.517710 |
| C15 | H38 | 1.095909 |
| C15 | C17 | 1.465858 |
| C16 | C19 | 1.391920 |
| C16 | C18 | 1.385690 |
| C18 | C20 | 1.391138 |
| C18 | H39 | 1.082544 |
| C19 | H40 | 1.083307 |
| C19 | C21 | 1.384459 |
| C20 | C22 | 1.384490 |
| C21 | C22 | 1.387458 |
| C21 | H41 | 1.081939 |
| C22 | H42 | 1.082614 |
| C23 | C24 | 1.389951 |
| C23 | C25 | 1.388019 |
| C24 | H43 | 1.083035 |
| C24 | C26 | 1.387615 |
| C25 | H44 | 1.082981 |
| C25 | C27 | 1.387772 |
| C26 | H45 | 1.082418 |
| C26 | C28 | 1.388376 |
| C27 | H46 | 1.082466 |
| C27 | C28 | 1.388160 |
| C28 | H47 | 1.082014 |
Solvation input
| CPCM Dielectric | -0.03062089Eh |
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 | -2050.68534490 | Eh |
| Nuclear Repulsion | 2791.08459953 | Eh |
| Electronic Energy | -4841.76994443 | Eh |
| One Electron Energy | -8356.89480107 | Eh |
| Two Electron Energy | 3515.12485665 | Eh |
| Potential Energy | -4095.14362218 | Eh |
| Kinetic Energy | 2044.45827728 | Eh |
| Virial Ratio | 2.00304583 | |
| Dispersion correction | -0.026805145 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.81016 | -4.89111 | -1.08096 |
| y | -36.04226 | 34.43726 | -1.60500 |
| z | 6.26194 | -5.63085 | 0.63109 |
| μ [Debye] | 5.17353 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6853449 | Eh |
| Final Single Point Energy | -2050.71215005 | |
| CPCM Dielectric | -0.03062089 | Eh |
| Nuclear Repulsion | 2791.08459953 | Eh |
| Dispersion correction | -0.026805145 | Eh |
Report data
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