GENERAL INFO
| Title: | Cypermethrin_theta_CONF42_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421337 |
| 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 | 1.720732 |
| Cl2 | C14 | 1.722704 |
| O3 | C15 | 1.426945 |
| O3 | C13 | 1.344845 |
| O4 | C13 | 1.205641 |
| O5 | C23 | 1.373850 |
| O5 | C20 | 1.368814 |
| N6 | C17 | 1.149958 |
| C7 | C10 | 1.509756 |
| C7 | C8 | 1.500819 |
| C7 | C11 | 1.509034 |
| C7 | C9 | 1.517790 |
| C8 | H29 | 1.084095 |
| C8 | C12 | 1.468177 |
| C8 | C9 | 1.516701 |
| C9 | C13 | 1.470538 |
| C9 | H30 | 1.083956 |
| C10 | H31 | 1.087241 |
| C10 | H33 | 1.090693 |
| C10 | H32 | 1.091366 |
| C11 | H34 | 1.091197 |
| C11 | H35 | 1.090938 |
| C11 | H36 | 1.088985 |
| C12 | C14 | 1.326757 |
| C12 | H37 | 1.083452 |
| C15 | C16 | 1.508102 |
| C15 | H38 | 1.094340 |
| C15 | C17 | 1.463049 |
| C16 | C18 | 1.385596 |
| C16 | C19 | 1.391032 |
| C18 | H39 | 1.082892 |
| C18 | C20 | 1.388978 |
| C19 | H40 | 1.082941 |
| C19 | C21 | 1.384641 |
| C20 | C22 | 1.385386 |
| C21 | H41 | 1.081228 |
| C21 | C22 | 1.388100 |
| C22 | H42 | 1.082356 |
| C23 | C24 | 1.387208 |
| C23 | C25 | 1.389916 |
| C24 | H43 | 1.082200 |
| C24 | C26 | 1.387344 |
| C25 | H44 | 1.082886 |
| C25 | C27 | 1.387566 |
| C26 | H45 | 1.081818 |
| C26 | C28 | 1.387643 |
| C27 | H46 | 1.081818 |
| C27 | C28 | 1.388212 |
| C28 | H47 | 1.081480 |
Solvation input
| CPCM Dielectric | -0.03643198Eh |
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 | -2050.67292557 | Eh |
| Nuclear Repulsion | 2758.28200940 | Eh |
| Electronic Energy | -4808.95493497 | Eh |
| One Electron Energy | -8291.75347204 | Eh |
| Two Electron Energy | 3482.79853707 | Eh |
| Potential Energy | -4095.13859461 | Eh |
| Kinetic Energy | 2044.46566904 | Eh |
| Virial Ratio | 2.00303613 | |
| Dispersion correction | -0.024955641 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.96313 | 10.79908 | 0.83595 |
| y | 27.17318 | -26.72286 | 0.45032 |
| z | -16.43619 | 14.67143 | -1.76476 |
| μ [Debye] | 5.09373 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67292557 | Eh |
| Final Single Point Energy | -2050.69788121 | |
| CPCM Dielectric | -0.03643198 | Eh |
| Nuclear Repulsion | 2758.2820094 | Eh |
| Dispersion correction | -0.024955641 | Eh |
Report data
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