GENERAL INFO
| Title: | Cypermethrin_theta_CONF69_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421313 |
| 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 | 1.721889 |
| Cl2 | C14 | 1.722100 |
| O3 | C15 | 1.420453 |
| O3 | C13 | 1.345785 |
| O4 | C13 | 1.204439 |
| O5 | C20 | 1.366724 |
| O5 | C23 | 1.374234 |
| N6 | C17 | 1.149584 |
| C7 | C9 | 1.518519 |
| C7 | C11 | 1.508423 |
| C7 | C8 | 1.505073 |
| C7 | C10 | 1.509190 |
| C8 | C9 | 1.509239 |
| C8 | C12 | 1.467890 |
| C8 | H29 | 1.084005 |
| C9 | H30 | 1.084580 |
| C9 | C13 | 1.471958 |
| C10 | H31 | 1.091419 |
| C10 | H33 | 1.087646 |
| C10 | H32 | 1.090898 |
| C11 | H34 | 1.090982 |
| C11 | H35 | 1.089070 |
| C11 | H36 | 1.091217 |
| C12 | C14 | 1.326938 |
| C12 | H37 | 1.083739 |
| C15 | H38 | 1.095203 |
| C15 | C17 | 1.463198 |
| C15 | C16 | 1.513039 |
| C16 | C18 | 1.388356 |
| C16 | C19 | 1.386389 |
| C18 | C20 | 1.385740 |
| C18 | H39 | 1.083312 |
| C19 | H40 | 1.082293 |
| C19 | C21 | 1.387933 |
| C20 | C22 | 1.390156 |
| C21 | C22 | 1.385723 |
| C21 | H41 | 1.081327 |
| C22 | H42 | 1.082162 |
| C23 | C24 | 1.389050 |
| C23 | C25 | 1.386892 |
| C24 | C26 | 1.387531 |
| C24 | H43 | 1.083057 |
| C25 | H44 | 1.082699 |
| C25 | C27 | 1.388301 |
| C26 | H45 | 1.081933 |
| C26 | C28 | 1.389378 |
| C27 | H46 | 1.082302 |
| C27 | C28 | 1.387887 |
| C28 | H47 | 1.081929 |
Solvation input
| CPCM Dielectric | -0.03741378Eh |
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 | -2050.67227163 | Eh |
| Nuclear Repulsion | 2713.47787170 | Eh |
| Electronic Energy | -4764.15014333 | Eh |
| One Electron Energy | -8202.35385859 | Eh |
| Two Electron Energy | 3438.20371526 | Eh |
| Potential Energy | -4095.13123953 | Eh |
| Kinetic Energy | 2044.45896790 | Eh |
| Virial Ratio | 2.00303909 | |
| Dispersion correction | -0.024684361 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.13516 | 1.88627 | 0.75111 |
| y | 42.18964 | -40.89473 | 1.29491 |
| z | 3.13236 | -2.29650 | 0.83585 |
| μ [Debye] | 4.35799 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67227163 | Eh |
| Final Single Point Energy | -2050.69695599 | |
| CPCM Dielectric | -0.03741378 | Eh |
| Nuclear Repulsion | 2713.4778717 | Eh |
| Dispersion correction | -0.024684361 | Eh |
Report data
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