GENERAL INFO
| Title: | Cypermethrin_zeta_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421068 |
| 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 | 1.721338 |
| Cl2 | C14 | 1.723987 |
| O3 | C13 | 1.340711 |
| O3 | C15 | 1.415754 |
| O4 | C13 | 1.204210 |
| O5 | C20 | 1.359830 |
| O5 | C23 | 1.371170 |
| N6 | C17 | 1.148575 |
| C7 | C10 | 1.510522 |
| C7 | C11 | 1.510447 |
| C7 | C8 | 1.498253 |
| C7 | C9 | 1.517818 |
| C8 | C12 | 1.468112 |
| C8 | H29 | 1.083192 |
| C8 | C9 | 1.523541 |
| C9 | C13 | 1.473302 |
| C9 | H30 | 1.084010 |
| C10 | H31 | 1.091585 |
| C10 | H33 | 1.086998 |
| C10 | H32 | 1.091591 |
| C11 | H35 | 1.089418 |
| C11 | H36 | 1.091550 |
| C11 | H34 | 1.091300 |
| C12 | C14 | 1.327428 |
| C12 | H37 | 1.083532 |
| C15 | C17 | 1.466033 |
| C15 | H38 | 1.094319 |
| C15 | C16 | 1.511311 |
| C16 | C18 | 1.391042 |
| C16 | C19 | 1.386105 |
| C18 | C20 | 1.388079 |
| C18 | H39 | 1.082802 |
| C19 | H40 | 1.082602 |
| C19 | C21 | 1.388512 |
| C20 | C22 | 1.392002 |
| C21 | H41 | 1.081936 |
| C21 | C22 | 1.382837 |
| C22 | H42 | 1.082835 |
| C23 | C24 | 1.386302 |
| C23 | C25 | 1.389426 |
| C24 | C26 | 1.388504 |
| C24 | H43 | 1.082776 |
| C25 | C27 | 1.387181 |
| C25 | H44 | 1.083166 |
| C26 | H45 | 1.082389 |
| C26 | C28 | 1.387563 |
| C27 | H46 | 1.082357 |
| C27 | C28 | 1.388969 |
| C28 | H47 | 1.082015 |
Solvation input
| CPCM Dielectric | -0.03108213Eh |
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 | -2050.68355128 | Eh |
| Nuclear Repulsion | 2885.94125107 | Eh |
| Electronic Energy | -4936.62480235 | Eh |
| One Electron Energy | -8547.19735615 | Eh |
| Two Electron Energy | 3610.57255380 | Eh |
| Potential Energy | -4095.14925542 | Eh |
| Kinetic Energy | 2044.46570414 | Eh |
| Virial Ratio | 2.00304131 | |
| Dispersion correction | -0.026623955 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.01062 | -12.51678 | -0.50616 |
| y | 10.38490 | -9.55519 | 0.82971 |
| z | -11.55891 | 11.89887 | 0.33996 |
| μ [Debye] | 2.61717 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68355128 | Eh |
| Final Single Point Energy | -2050.71017524 | |
| CPCM Dielectric | -0.03108213 | Eh |
| Nuclear Repulsion | 2885.94125107 | Eh |
| Dispersion correction | -0.026623955 | Eh |
Report data
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