GENERAL INFO
| Title: | Cypermethrin_beta_CONF499_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457460 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.723672 |
| Cl2 | C14 | 1.719013 |
| O3 | C15 | 1.421496 |
| O3 | C13 | 1.340478 |
| O4 | C13 | 1.207430 |
| O5 | C23 | 1.374309 |
| O5 | C20 | 1.367296 |
| N6 | C17 | 1.150713 |
| C7 | C9 | 1.520394 |
| C7 | C11 | 1.511131 |
| C7 | C8 | 1.489075 |
| C7 | C10 | 1.508399 |
| C8 | C9 | 1.517334 |
| C8 | H29 | 1.087793 |
| C8 | C12 | 1.477792 |
| C9 | C13 | 1.468521 |
| C9 | H30 | 1.083817 |
| C10 | H32 | 1.090943 |
| C10 | H33 | 1.086996 |
| C10 | H31 | 1.091208 |
| C11 | H36 | 1.091220 |
| C11 | H35 | 1.090392 |
| C11 | H34 | 1.091102 |
| C12 | H37 | 1.084262 |
| C12 | C14 | 1.324941 |
| C15 | C17 | 1.465987 |
| C15 | H38 | 1.092492 |
| C15 | C16 | 1.511912 |
| C16 | C19 | 1.387031 |
| C16 | C18 | 1.392058 |
| C18 | H39 | 1.083790 |
| C18 | C20 | 1.386605 |
| C19 | C21 | 1.388502 |
| C19 | H40 | 1.082082 |
| C20 | C22 | 1.389756 |
| C21 | C22 | 1.384055 |
| C21 | H41 | 1.081604 |
| C22 | H42 | 1.082615 |
| C23 | C25 | 1.387292 |
| C23 | C24 | 1.388977 |
| C24 | H43 | 1.081740 |
| C24 | C26 | 1.387068 |
| C25 | H44 | 1.083009 |
| C25 | C27 | 1.388470 |
| C26 | H45 | 1.082802 |
| C26 | C28 | 1.389261 |
| C27 | H46 | 1.082334 |
| C27 | C28 | 1.388448 |
| C28 | H47 | 1.081757 |
Solvation input
| CPCM Dielectric | -0.04095546Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.66577469 | Eh |
| Nuclear Repulsion | 2988.98900573 | Eh |
| Electronic Energy | -5039.65478041 | Eh |
| One Electron Energy | -8753.10125090 | Eh |
| Two Electron Energy | 3713.44647049 | Eh |
| Potential Energy | -4095.12714846 | Eh |
| Kinetic Energy | 2044.46137378 | Eh |
| Virial Ratio | 2.00303474 | |
| Dispersion correction | -0.030691130 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.99876 | 0.43747 | -2.56129 |
| y | -8.94133 | 9.62840 | 0.68707 |
| z | 21.86920 | -19.57044 | 2.29876 |
| μ [Debye] | 8.92043 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66577469 | Eh |
| Final Single Point Energy | -2050.69646582 | |
| CPCM Dielectric | -0.04095546 | Eh |
| Nuclear Repulsion | 2988.98900573 | Eh |
| Dispersion correction | -0.030691130 | Eh |
Report data
This HTML file
