GENERAL INFO
| Title: | Cypermethrin_beta_CONF121_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421831 |
| 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 | 1.721238 |
| Cl2 | C14 | 1.719390 |
| O3 | C13 | 1.346968 |
| O3 | C15 | 1.428203 |
| O4 | C13 | 1.206188 |
| O5 | C23 | 1.375687 |
| O5 | C20 | 1.367882 |
| N6 | C17 | 1.149881 |
| C7 | C8 | 1.485964 |
| C7 | C10 | 1.508423 |
| C7 | C11 | 1.509270 |
| C7 | C9 | 1.520593 |
| C8 | C12 | 1.478219 |
| C8 | H29 | 1.087249 |
| C8 | C9 | 1.520456 |
| C9 | C13 | 1.467507 |
| C9 | H30 | 1.083498 |
| C10 | H33 | 1.087363 |
| C10 | H31 | 1.091150 |
| C10 | H32 | 1.091280 |
| C11 | H34 | 1.091308 |
| C11 | H35 | 1.090863 |
| C11 | H36 | 1.090316 |
| C12 | C14 | 1.325843 |
| C12 | H37 | 1.083994 |
| C15 | C16 | 1.508942 |
| C15 | H38 | 1.093784 |
| C15 | C17 | 1.462717 |
| C16 | C19 | 1.390693 |
| C16 | C18 | 1.387255 |
| C18 | H39 | 1.082783 |
| C18 | C20 | 1.388071 |
| C19 | H40 | 1.082923 |
| C19 | C21 | 1.385189 |
| C20 | C22 | 1.388677 |
| C21 | H41 | 1.081567 |
| C21 | C22 | 1.387280 |
| C22 | H42 | 1.082223 |
| C23 | C24 | 1.386473 |
| C23 | C25 | 1.389587 |
| C24 | C26 | 1.388339 |
| C24 | H43 | 1.082579 |
| C25 | H44 | 1.083113 |
| C25 | C27 | 1.387251 |
| C26 | H45 | 1.082031 |
| C26 | C28 | 1.387770 |
| C27 | C28 | 1.389079 |
| C27 | H46 | 1.082103 |
| C28 | H47 | 1.081811 |
Solvation input
| CPCM Dielectric | -0.03361337Eh |
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 | -2050.66951845 | Eh |
| Nuclear Repulsion | 2880.22687768 | Eh |
| Electronic Energy | -4930.89639612 | Eh |
| One Electron Energy | -8536.24979693 | Eh |
| Two Electron Energy | 3605.35340081 | Eh |
| Potential Energy | -4095.12927320 | Eh |
| Kinetic Energy | 2044.45975476 | Eh |
| Virial Ratio | 2.00303736 | |
| Dispersion correction | -0.027087839 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.21080 | -0.13736 | -2.34817 |
| y | -6.57856 | 6.48447 | -0.09409 |
| z | 15.42872 | -15.27730 | 0.15143 |
| μ [Debye] | 5.98574 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66951845 | Eh |
| Final Single Point Energy | -2050.69660629 | |
| CPCM Dielectric | -0.03361337 | Eh |
| Nuclear Repulsion | 2880.22687768 | Eh |
| Dispersion correction | -0.027087839 | Eh |
Report data
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