GENERAL INFO
| Title: | Cypermethrin_zeta_CONF47_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420879 |
| 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 | 1.721501 |
| Cl2 | C14 | 1.722494 |
| O3 | C15 | 1.423549 |
| O3 | C13 | 1.344504 |
| O4 | C13 | 1.205676 |
| O5 | C20 | 1.365776 |
| O5 | C23 | 1.375428 |
| N6 | C17 | 1.150123 |
| C7 | C8 | 1.499456 |
| C7 | C10 | 1.509119 |
| C7 | C9 | 1.518391 |
| C7 | C11 | 1.508960 |
| C8 | H29 | 1.083972 |
| C8 | C12 | 1.467186 |
| C8 | C9 | 1.517697 |
| C9 | H30 | 1.083816 |
| C9 | C13 | 1.470460 |
| C10 | H32 | 1.091117 |
| C10 | H31 | 1.092073 |
| C10 | H33 | 1.087173 |
| C11 | H34 | 1.091265 |
| C11 | H35 | 1.091392 |
| C11 | H36 | 1.088966 |
| C12 | C14 | 1.326722 |
| C12 | H37 | 1.083401 |
| C15 | C16 | 1.510316 |
| C15 | H38 | 1.094500 |
| C15 | C17 | 1.462910 |
| C16 | C19 | 1.385735 |
| C16 | C18 | 1.390539 |
| C18 | C20 | 1.386712 |
| C18 | H39 | 1.083752 |
| C19 | C21 | 1.388426 |
| C19 | H40 | 1.082263 |
| C20 | C22 | 1.390612 |
| C21 | H41 | 1.081542 |
| C21 | C22 | 1.384251 |
| C22 | H42 | 1.082452 |
| C23 | C25 | 1.389656 |
| C23 | C24 | 1.386509 |
| C24 | H43 | 1.082604 |
| C24 | C26 | 1.388154 |
| C25 | H44 | 1.083455 |
| C25 | C27 | 1.387314 |
| C26 | C28 | 1.387764 |
| C26 | H45 | 1.082118 |
| C27 | C28 | 1.389107 |
| C27 | H46 | 1.082355 |
| C28 | H47 | 1.081742 |
Solvation input
| CPCM Dielectric | -0.03855664Eh |
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 | -2050.67326850 | Eh |
| Nuclear Repulsion | 2777.20911001 | Eh |
| Electronic Energy | -4827.88237852 | Eh |
| One Electron Energy | -8329.29563690 | Eh |
| Two Electron Energy | 3501.41325839 | Eh |
| Potential Energy | -4095.12642660 | Eh |
| Kinetic Energy | 2044.45315809 | Eh |
| Virial Ratio | 2.00304243 | |
| Dispersion correction | -0.025566339 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.05340 | -3.23807 | -1.18467 |
| y | -32.70665 | 32.22256 | -0.48409 |
| z | 16.67278 | -15.22935 | 1.44342 |
| μ [Debye] | 4.90327 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6732685 | Eh |
| Final Single Point Energy | -2050.69883484 | |
| CPCM Dielectric | -0.03855664 | Eh |
| Nuclear Repulsion | 2777.20911001 | Eh |
| Dispersion correction | -0.025566339 | Eh |
Report data
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