GENERAL INFO
| Title: | Cypermethrin_beta_CONF29_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421759 |
| 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 | 1.721004 |
| Cl2 | C14 | 1.723164 |
| O3 | C15 | 1.421096 |
| O3 | C13 | 1.344858 |
| O4 | C13 | 1.205197 |
| O5 | C20 | 1.369066 |
| O5 | C23 | 1.374666 |
| N6 | C17 | 1.149859 |
| C7 | C9 | 1.516898 |
| C7 | C10 | 1.508645 |
| C7 | C8 | 1.499884 |
| C7 | C11 | 1.509101 |
| C8 | C9 | 1.518352 |
| C8 | H29 | 1.084281 |
| C8 | C12 | 1.467747 |
| C9 | H30 | 1.083848 |
| C9 | C13 | 1.470740 |
| C10 | H31 | 1.087231 |
| C10 | H33 | 1.091169 |
| C10 | H32 | 1.091166 |
| C11 | H35 | 1.091008 |
| C11 | H36 | 1.088953 |
| C11 | H34 | 1.091456 |
| C12 | H37 | 1.083424 |
| C12 | C14 | 1.326394 |
| C15 | C16 | 1.511505 |
| C15 | H38 | 1.095245 |
| C15 | C17 | 1.463901 |
| C16 | C19 | 1.387091 |
| C16 | C18 | 1.388273 |
| C18 | H39 | 1.083423 |
| C18 | C20 | 1.387322 |
| C19 | H40 | 1.082449 |
| C19 | C21 | 1.387123 |
| C20 | C22 | 1.388128 |
| C21 | H41 | 1.081589 |
| C21 | C22 | 1.385998 |
| C22 | H42 | 1.082323 |
| C23 | C24 | 1.386771 |
| C23 | C25 | 1.389611 |
| C24 | H43 | 1.082567 |
| C24 | C26 | 1.388242 |
| C25 | C27 | 1.386923 |
| C25 | H44 | 1.082601 |
| C26 | H45 | 1.082027 |
| C26 | C28 | 1.387925 |
| C27 | C28 | 1.388649 |
| C27 | H46 | 1.081287 |
| C28 | H47 | 1.081668 |
Solvation input
| CPCM Dielectric | -0.03719278Eh |
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 | -2050.67315456 | Eh |
| Nuclear Repulsion | 2864.43814055 | Eh |
| Electronic Energy | -4915.11129511 | Eh |
| One Electron Energy | -8504.05768354 | Eh |
| Two Electron Energy | 3588.94638843 | Eh |
| Potential Energy | -4095.13020693 | Eh |
| Kinetic Energy | 2044.45705238 | Eh |
| Virial Ratio | 2.00304047 | |
| Dispersion correction | -0.026705709 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.16913 | -12.05960 | -0.89047 |
| y | -12.16256 | 11.00936 | -1.15320 |
| z | -6.07747 | 6.49662 | 0.41916 |
| μ [Debye] | 3.85357 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67315456 | Eh |
| Final Single Point Energy | -2050.69986026 | |
| CPCM Dielectric | -0.03719278 | Eh |
| Nuclear Repulsion | 2864.43814055 | Eh |
| Dispersion correction | -0.026705709 | Eh |
Report data
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