GENERAL INFO
| Title: | Cypermethrin_zeta_CONF153_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421108 |
| 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 | 1.720968 |
| Cl2 | C14 | 1.722443 |
| O3 | C15 | 1.420628 |
| O3 | C13 | 1.345640 |
| O4 | C13 | 1.202707 |
| O5 | C23 | 1.369744 |
| O5 | C20 | 1.361656 |
| N6 | C17 | 1.148527 |
| C7 | C8 | 1.500018 |
| C7 | C11 | 1.509764 |
| C7 | C9 | 1.515979 |
| C7 | C10 | 1.508332 |
| C8 | C12 | 1.468158 |
| C8 | H29 | 1.084202 |
| C8 | C9 | 1.520205 |
| C9 | C13 | 1.473085 |
| C9 | H30 | 1.084049 |
| C10 | H33 | 1.090280 |
| C10 | H32 | 1.091179 |
| C10 | H31 | 1.085890 |
| C11 | H34 | 1.091338 |
| C11 | H36 | 1.091366 |
| C11 | H35 | 1.089488 |
| C12 | C14 | 1.327014 |
| C12 | H37 | 1.083649 |
| C15 | C16 | 1.510316 |
| C15 | C17 | 1.465108 |
| C15 | H38 | 1.093713 |
| C16 | C19 | 1.390752 |
| C16 | C18 | 1.387009 |
| C18 | C20 | 1.390809 |
| C18 | H39 | 1.083524 |
| C19 | C21 | 1.385063 |
| C19 | H40 | 1.082711 |
| C20 | C22 | 1.387380 |
| C21 | H41 | 1.081954 |
| C21 | C22 | 1.386679 |
| C22 | H42 | 1.082779 |
| C23 | C24 | 1.389737 |
| C23 | C25 | 1.387338 |
| C24 | H43 | 1.083097 |
| C24 | C26 | 1.387463 |
| C25 | C27 | 1.387599 |
| C25 | H44 | 1.082882 |
| C26 | H45 | 1.082388 |
| C26 | C28 | 1.388740 |
| C27 | H46 | 1.082389 |
| C27 | C28 | 1.387836 |
| C28 | H47 | 1.082061 |
Solvation input
| CPCM Dielectric | -0.03066706Eh |
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 | -2050.68602448 | Eh |
| Nuclear Repulsion | 2645.78502321 | Eh |
| Electronic Energy | -4696.47104769 | Eh |
| One Electron Energy | -8066.76547648 | Eh |
| Two Electron Energy | 3370.29442879 | Eh |
| Potential Energy | -4095.15470813 | Eh |
| Kinetic Energy | 2044.46868365 | Eh |
| Virial Ratio | 2.00304105 | |
| Dispersion correction | -0.022366963 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.49022 | -11.26590 | 0.22432 |
| y | -33.47797 | 32.78997 | -0.68801 |
| z | -13.69440 | 11.83869 | -1.85571 |
| μ [Debye] | 5.06280 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68602448 | Eh |
| Final Single Point Energy | -2050.70839144 | |
| CPCM Dielectric | -0.03066706 | Eh |
| Nuclear Repulsion | 2645.78502321 | Eh |
| Dispersion correction | -0.022366963 | Eh |
Report data
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