GENERAL INFO
| Title: | Cypermethrin_beta_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421973 |
| 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 | 1.722680 |
| Cl2 | C14 | 1.721276 |
| O3 | C15 | 1.413371 |
| O3 | C13 | 1.344385 |
| O4 | C13 | 1.203678 |
| O5 | C20 | 1.365318 |
| O5 | C23 | 1.369398 |
| N6 | C17 | 1.148405 |
| C7 | C10 | 1.509180 |
| C7 | C8 | 1.499374 |
| C7 | C9 | 1.516696 |
| C7 | C11 | 1.509895 |
| C8 | C12 | 1.468910 |
| C8 | H29 | 1.083283 |
| C8 | C9 | 1.521558 |
| C9 | H30 | 1.084135 |
| C9 | C13 | 1.473207 |
| C10 | H32 | 1.087607 |
| C10 | H33 | 1.091589 |
| C10 | H31 | 1.091427 |
| C11 | H36 | 1.091679 |
| C11 | H34 | 1.091252 |
| C11 | H35 | 1.089298 |
| C12 | C14 | 1.327399 |
| C12 | H37 | 1.083436 |
| C15 | C16 | 1.517651 |
| C15 | H38 | 1.093899 |
| C15 | C17 | 1.468300 |
| C16 | C19 | 1.389268 |
| C16 | C18 | 1.387537 |
| C18 | C20 | 1.387737 |
| C18 | H39 | 1.083132 |
| C19 | C21 | 1.386704 |
| C19 | H40 | 1.082591 |
| C20 | C22 | 1.385805 |
| C21 | C22 | 1.386058 |
| C21 | H41 | 1.081890 |
| C22 | H42 | 1.082551 |
| C23 | C24 | 1.390362 |
| C23 | C25 | 1.388769 |
| C24 | H43 | 1.082660 |
| C24 | C26 | 1.388414 |
| C25 | H44 | 1.083024 |
| C25 | C27 | 1.386499 |
| C26 | H45 | 1.082615 |
| C26 | C28 | 1.387332 |
| C27 | C28 | 1.388455 |
| C27 | H46 | 1.082186 |
| C28 | H47 | 1.081693 |
Solvation input
| CPCM Dielectric | -0.03354352Eh |
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 | -2050.68195071 | Eh |
| Nuclear Repulsion | 2984.49980796 | Eh |
| Electronic Energy | -5035.18175868 | Eh |
| One Electron Energy | -8744.45716766 | Eh |
| Two Electron Energy | 3709.27540898 | Eh |
| Potential Energy | -4095.14718154 | Eh |
| Kinetic Energy | 2044.46523083 | Eh |
| Virial Ratio | 2.00304076 | |
| Dispersion correction | -0.030936270 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.37262 | -5.80494 | -1.43232 |
| y | -12.07043 | 11.78862 | -0.28182 |
| z | -14.13372 | 15.06874 | 0.93502 |
| μ [Debye] | 4.40636 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68195071 | Eh |
| Final Single Point Energy | -2050.71288698 | |
| CPCM Dielectric | -0.03354352 | Eh |
| Nuclear Repulsion | 2984.49980796 | Eh |
| Dispersion correction | -0.030936270 | Eh |
Report data
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