GENERAL INFO
| Title: | Cypermethrin_zeta_CONF113_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421133 |
| 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 | 1.720161 |
| Cl2 | C14 | 1.719460 |
| O3 | C13 | 1.344004 |
| O3 | C15 | 1.416154 |
| O4 | C13 | 1.204371 |
| O5 | C23 | 1.373874 |
| O5 | C20 | 1.360706 |
| N6 | C17 | 1.148819 |
| C7 | C11 | 1.510054 |
| C7 | C8 | 1.488403 |
| C7 | C10 | 1.508871 |
| C7 | C9 | 1.515736 |
| C8 | H29 | 1.087384 |
| C8 | C12 | 1.479202 |
| C8 | C9 | 1.523253 |
| C9 | C13 | 1.470081 |
| C9 | H30 | 1.083860 |
| C10 | H32 | 1.091717 |
| C10 | H31 | 1.087423 |
| C10 | H33 | 1.091856 |
| C11 | H35 | 1.091307 |
| C11 | H34 | 1.091728 |
| C11 | H36 | 1.090564 |
| C12 | C14 | 1.325733 |
| C12 | H37 | 1.084085 |
| C15 | H38 | 1.094305 |
| C15 | C17 | 1.471049 |
| C15 | C16 | 1.510463 |
| C16 | C18 | 1.391040 |
| C16 | C19 | 1.385045 |
| C18 | C20 | 1.386284 |
| C18 | H39 | 1.082841 |
| C19 | H40 | 1.082558 |
| C19 | C21 | 1.390107 |
| C20 | C22 | 1.392242 |
| C21 | H41 | 1.082013 |
| C21 | C22 | 1.383189 |
| C22 | H42 | 1.082928 |
| C23 | C24 | 1.385522 |
| C23 | C25 | 1.389163 |
| C24 | C26 | 1.389137 |
| C24 | H43 | 1.083020 |
| C25 | C27 | 1.386529 |
| C25 | H44 | 1.083282 |
| C26 | C28 | 1.387110 |
| C26 | H45 | 1.082381 |
| C27 | C28 | 1.389328 |
| C27 | H46 | 1.082385 |
| C28 | H47 | 1.082041 |
Solvation input
| CPCM Dielectric | -0.03218872Eh |
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 | -2050.68241497 | Eh |
| Nuclear Repulsion | 2920.47038223 | Eh |
| Electronic Energy | -4971.15279720 | Eh |
| One Electron Energy | -8617.39552542 | Eh |
| Two Electron Energy | 3646.24272822 | Eh |
| Potential Energy | -4095.15444218 | Eh |
| Kinetic Energy | 2044.47202721 | Eh |
| Virial Ratio | 2.00303765 | |
| Dispersion correction | -0.027693127 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.10055 | -10.28743 | -0.18688 |
| y | 12.16541 | -11.38062 | 0.78478 |
| z | 11.61600 | -9.20279 | 2.41321 |
| μ [Debye] | 6.46756 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68241497 | Eh |
| Final Single Point Energy | -2050.71010809 | |
| CPCM Dielectric | -0.03218872 | Eh |
| Nuclear Repulsion | 2920.47038223 | Eh |
| Dispersion correction | -0.027693127 | Eh |
Report data
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