GENERAL INFO
| Title: | Cypermethrin_theta_CONF172_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421491 |
| 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 | 1.719569 |
| Cl2 | C14 | 1.719511 |
| O3 | C13 | 1.344149 |
| O3 | C15 | 1.426575 |
| O4 | C13 | 1.204523 |
| O5 | C20 | 1.366143 |
| O5 | C23 | 1.369408 |
| N6 | C17 | 1.148018 |
| C7 | C9 | 1.524643 |
| C7 | C11 | 1.509251 |
| C7 | C8 | 1.488156 |
| C7 | C10 | 1.509162 |
| C8 | C9 | 1.513842 |
| C8 | H29 | 1.087637 |
| C8 | C12 | 1.479625 |
| C9 | C13 | 1.469862 |
| C9 | H30 | 1.083957 |
| C10 | H33 | 1.087323 |
| C10 | H32 | 1.091737 |
| C10 | H31 | 1.091819 |
| C11 | H36 | 1.091421 |
| C11 | H35 | 1.091837 |
| C11 | H34 | 1.090620 |
| C12 | C14 | 1.325208 |
| C12 | H37 | 1.084207 |
| C15 | H38 | 1.094226 |
| C15 | C17 | 1.463783 |
| C15 | C16 | 1.508739 |
| C16 | C19 | 1.391553 |
| C16 | C18 | 1.386512 |
| C18 | H39 | 1.083113 |
| C18 | C20 | 1.388518 |
| C19 | H40 | 1.083420 |
| C19 | C21 | 1.384996 |
| C20 | C22 | 1.385782 |
| C21 | H41 | 1.082044 |
| C21 | C22 | 1.388105 |
| C22 | H42 | 1.082680 |
| C23 | C24 | 1.388189 |
| C23 | C25 | 1.390673 |
| C24 | H43 | 1.083118 |
| C24 | C26 | 1.387271 |
| C25 | C27 | 1.387880 |
| C25 | H44 | 1.083035 |
| C26 | H45 | 1.082511 |
| C26 | C28 | 1.388469 |
| C27 | H46 | 1.082941 |
| C27 | C28 | 1.388324 |
| C28 | H47 | 1.082076 |
Solvation input
| CPCM Dielectric | -0.03000116Eh |
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 | -2050.68381021 | Eh |
| Nuclear Repulsion | 2811.18790108 | Eh |
| Electronic Energy | -4861.87171129 | Eh |
| One Electron Energy | -8397.86794581 | Eh |
| Two Electron Energy | 3535.99623452 | Eh |
| Potential Energy | -4095.16172004 | Eh |
| Kinetic Energy | 2044.47790983 | Eh |
| Virial Ratio | 2.00303545 | |
| Dispersion correction | -0.026388580 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.58254 | -7.45016 | 2.13237 |
| y | 34.46738 | -33.46610 | 1.00128 |
| z | -12.48595 | 11.21785 | -1.26810 |
| μ [Debye] | 6.80028 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68381021 | Eh |
| Final Single Point Energy | -2050.71019879 | |
| CPCM Dielectric | -0.03000116 | Eh |
| Nuclear Repulsion | 2811.18790108 | Eh |
| Dispersion correction | -0.026388580 | Eh |
Report data
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