GENERAL INFO
| Title: | Cypermethrin_beta_CONF51_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457464 |
| 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 | 1.719370 |
| Cl2 | C14 | 1.722116 |
| O3 | C15 | 1.414693 |
| O3 | C13 | 1.334695 |
| O4 | C13 | 1.208273 |
| O5 | C23 | 1.377307 |
| O5 | C20 | 1.368457 |
| N6 | C17 | 1.150443 |
| C7 | C10 | 1.509657 |
| C7 | C11 | 1.509886 |
| C7 | C8 | 1.493091 |
| C7 | C9 | 1.520671 |
| C8 | C9 | 1.525058 |
| C8 | C12 | 1.469478 |
| C8 | H29 | 1.084075 |
| C9 | H30 | 1.083633 |
| C9 | C13 | 1.472336 |
| C10 | H33 | 1.091503 |
| C10 | H31 | 1.087404 |
| C10 | H32 | 1.091316 |
| C11 | H36 | 1.089446 |
| C11 | H35 | 1.090944 |
| C11 | H34 | 1.091266 |
| C12 | H37 | 1.083165 |
| C12 | C14 | 1.326954 |
| C15 | C17 | 1.468022 |
| C15 | C16 | 1.510310 |
| C15 | H38 | 1.094398 |
| C16 | C19 | 1.386463 |
| C16 | C18 | 1.388967 |
| C18 | C20 | 1.386049 |
| C18 | H39 | 1.082839 |
| C19 | C21 | 1.388460 |
| C19 | H40 | 1.082348 |
| C20 | C22 | 1.388833 |
| C21 | H41 | 1.081542 |
| C21 | C22 | 1.385943 |
| C22 | H42 | 1.082451 |
| C23 | C25 | 1.390325 |
| C23 | C24 | 1.386784 |
| C24 | C26 | 1.388204 |
| C24 | H43 | 1.082704 |
| C25 | H44 | 1.082864 |
| C25 | C27 | 1.387739 |
| C26 | C28 | 1.387700 |
| C26 | H45 | 1.082141 |
| C27 | H46 | 1.082555 |
| C27 | C28 | 1.388639 |
| C28 | H47 | 1.081782 |
Solvation input
| CPCM Dielectric | -0.04167607Eh |
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 | -2050.66995460 | Eh |
| Nuclear Repulsion | 2964.93431624 | Eh |
| Electronic Energy | -5015.60427084 | Eh |
| One Electron Energy | -8704.66447453 | Eh |
| Two Electron Energy | 3689.06020368 | Eh |
| Potential Energy | -4095.12533098 | Eh |
| Kinetic Energy | 2044.45537638 | Eh |
| Virial Ratio | 2.00303972 | |
| Dispersion correction | -0.030717233 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.79559 | -8.52768 | -0.73209 |
| y | -4.28517 | 4.46933 | 0.18417 |
| z | 28.12178 | -24.58178 | 3.54000 |
| μ [Debye] | 9.20029 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6699546 | Eh |
| Final Single Point Energy | -2050.70067184 | |
| CPCM Dielectric | -0.04167607 | Eh |
| Nuclear Repulsion | 2964.93431624 | Eh |
| Dispersion correction | -0.030717233 | Eh |
Report data
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