GENERAL INFO
| Title: | Cypermethrin_zeta_CONF74_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420854 |
| 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 | 1.719118 |
| Cl2 | C14 | 1.718971 |
| O3 | C13 | 1.342973 |
| O3 | C15 | 1.417627 |
| O4 | C13 | 1.206619 |
| O5 | C23 | 1.376797 |
| O5 | C20 | 1.366060 |
| N6 | C17 | 1.150753 |
| C7 | C11 | 1.510118 |
| C7 | C8 | 1.488015 |
| C7 | C10 | 1.507644 |
| C7 | C9 | 1.517099 |
| C8 | H29 | 1.087332 |
| C8 | C12 | 1.479149 |
| C8 | C9 | 1.520724 |
| C9 | C13 | 1.468825 |
| C9 | H30 | 1.083703 |
| C10 | H31 | 1.090927 |
| C10 | H33 | 1.087079 |
| C10 | H32 | 1.091383 |
| C11 | H34 | 1.090750 |
| C11 | H36 | 1.091422 |
| C11 | H35 | 1.090389 |
| C12 | C14 | 1.325690 |
| C12 | H37 | 1.084053 |
| C15 | C17 | 1.469396 |
| C15 | H38 | 1.094375 |
| C15 | C16 | 1.509564 |
| C16 | C19 | 1.385124 |
| C16 | C18 | 1.390356 |
| C18 | C20 | 1.385094 |
| C18 | H39 | 1.082878 |
| C19 | H40 | 1.082104 |
| C19 | C21 | 1.389811 |
| C20 | C22 | 1.391184 |
| C21 | H41 | 1.081530 |
| C21 | C22 | 1.384188 |
| C22 | H42 | 1.082413 |
| C23 | C25 | 1.389858 |
| C23 | C24 | 1.386257 |
| C24 | C26 | 1.388546 |
| C24 | H43 | 1.082525 |
| C25 | C27 | 1.386930 |
| C25 | H44 | 1.082751 |
| C26 | C28 | 1.387292 |
| C26 | H45 | 1.082117 |
| C27 | H46 | 1.082131 |
| C27 | C28 | 1.388850 |
| C28 | H47 | 1.081158 |
Solvation input
| CPCM Dielectric | -0.03936152Eh |
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 | -2050.66920421 | Eh |
| Nuclear Repulsion | 2940.09988400 | Eh |
| Electronic Energy | -4990.76908821 | Eh |
| One Electron Energy | -8656.30988135 | Eh |
| Two Electron Energy | 3665.54079313 | Eh |
| Potential Energy | -4095.13472376 | Eh |
| Kinetic Energy | 2044.46551954 | Eh |
| Virial Ratio | 2.00303438 | |
| Dispersion correction | -0.028558665 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.77713 | -7.46176 | -0.68463 |
| y | 11.48776 | -10.94098 | 0.54678 |
| z | 18.40741 | -15.35856 | 3.04884 |
| μ [Debye] | 8.06320 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66920421 | Eh |
| Final Single Point Energy | -2050.69776288 | |
| CPCM Dielectric | -0.03936152 | Eh |
| Nuclear Repulsion | 2940.099884 | Eh |
| Dispersion correction | -0.028558665 | Eh |
Report data
This HTML file
