GENERAL INFO
| Title: | Cypermethrin_beta_CONF26_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421771 |
| 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 | 1.720372 |
| Cl2 | C14 | 1.722696 |
| O3 | C15 | 1.426608 |
| O3 | C13 | 1.347568 |
| O4 | C13 | 1.205240 |
| O5 | C23 | 1.375671 |
| O5 | C20 | 1.368603 |
| N6 | C17 | 1.149721 |
| C7 | C10 | 1.508381 |
| C7 | C8 | 1.499160 |
| C7 | C11 | 1.509154 |
| C7 | C9 | 1.516046 |
| C8 | H29 | 1.083917 |
| C8 | C9 | 1.519391 |
| C8 | C12 | 1.467357 |
| C9 | H30 | 1.083845 |
| C9 | C13 | 1.471131 |
| C10 | H31 | 1.087134 |
| C10 | H32 | 1.091187 |
| C10 | H33 | 1.090997 |
| C11 | H34 | 1.090908 |
| C11 | H35 | 1.088900 |
| C11 | H36 | 1.091148 |
| C12 | C14 | 1.326779 |
| C12 | H37 | 1.083488 |
| C15 | C17 | 1.462688 |
| C15 | H38 | 1.093775 |
| C15 | C16 | 1.510381 |
| C16 | C18 | 1.391187 |
| C16 | C19 | 1.387215 |
| C18 | C20 | 1.385645 |
| C18 | H39 | 1.083635 |
| C19 | H40 | 1.082205 |
| C19 | C21 | 1.389058 |
| C20 | C22 | 1.388852 |
| C21 | H41 | 1.081526 |
| C21 | C22 | 1.384136 |
| C22 | H42 | 1.082361 |
| C23 | C25 | 1.389507 |
| C23 | C24 | 1.386540 |
| C24 | H43 | 1.082579 |
| C24 | C26 | 1.388532 |
| C25 | H44 | 1.082524 |
| C25 | C27 | 1.387100 |
| C26 | C28 | 1.387780 |
| C26 | H45 | 1.082093 |
| C27 | H46 | 1.081949 |
| C27 | C28 | 1.389084 |
| C28 | H47 | 1.081472 |
Solvation input
| CPCM Dielectric | -0.03381352Eh |
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 | -2050.67219920 | Eh |
| Nuclear Repulsion | 2868.71712852 | Eh |
| Electronic Energy | -4919.38932771 | Eh |
| One Electron Energy | -8512.42458913 | Eh |
| Two Electron Energy | 3593.03526141 | Eh |
| Potential Energy | -4095.11689040 | Eh |
| Kinetic Energy | 2044.44469120 | Eh |
| Virial Ratio | 2.00304606 | |
| Dispersion correction | -0.027142835 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.58589 | -12.53802 | -0.95213 |
| y | -11.11795 | 11.19758 | 0.07963 |
| z | -1.80747 | 0.90992 | -0.89755 |
| μ [Debye] | 3.33208 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6721992 | Eh |
| Final Single Point Energy | -2050.69934203 | |
| CPCM Dielectric | -0.03381352 | Eh |
| Nuclear Repulsion | 2868.71712852 | Eh |
| Dispersion correction | -0.027142835 | Eh |
Report data
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