GENERAL INFO
| Title: | Cypermethrin_theta_CONF113_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421374 |
| 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 | 1.720042 |
| Cl2 | C14 | 1.719357 |
| O3 | C13 | 1.344983 |
| O3 | C15 | 1.416438 |
| O4 | C13 | 1.206329 |
| O5 | C23 | 1.378066 |
| O5 | C20 | 1.365383 |
| N6 | C17 | 1.150627 |
| C7 | C11 | 1.509832 |
| C7 | C8 | 1.487630 |
| C7 | C9 | 1.516642 |
| C7 | C10 | 1.507997 |
| C8 | C12 | 1.479015 |
| C8 | H29 | 1.087357 |
| C8 | C9 | 1.522466 |
| C9 | C13 | 1.468176 |
| C9 | H30 | 1.083480 |
| C10 | H31 | 1.090891 |
| C10 | H33 | 1.087146 |
| C10 | H32 | 1.091358 |
| C11 | H36 | 1.090320 |
| C11 | H34 | 1.091151 |
| C11 | H35 | 1.090882 |
| C12 | C14 | 1.325624 |
| C12 | H37 | 1.083996 |
| C15 | H38 | 1.093996 |
| C15 | C17 | 1.469919 |
| C15 | C16 | 1.510244 |
| C16 | C18 | 1.390891 |
| C16 | C19 | 1.385040 |
| C18 | C20 | 1.385742 |
| C18 | H39 | 1.082629 |
| C19 | H40 | 1.082218 |
| C19 | C21 | 1.389907 |
| C20 | C22 | 1.391840 |
| C21 | H41 | 1.081621 |
| C21 | C22 | 1.383652 |
| C22 | H42 | 1.082495 |
| C23 | C24 | 1.385437 |
| C23 | C25 | 1.389171 |
| C24 | C26 | 1.389056 |
| C24 | H43 | 1.082598 |
| C25 | C27 | 1.386474 |
| C25 | H44 | 1.082945 |
| C26 | C28 | 1.386956 |
| C26 | H45 | 1.082024 |
| C27 | C28 | 1.389195 |
| C27 | H46 | 1.081976 |
| C28 | H47 | 1.081708 |
Solvation input
| CPCM Dielectric | -0.03796354Eh |
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 | -2050.66875928 | Eh |
| Nuclear Repulsion | 2934.18484551 | Eh |
| Electronic Energy | -4984.85360480 | Eh |
| One Electron Energy | -8644.90655304 | Eh |
| Two Electron Energy | 3660.05294824 | Eh |
| Potential Energy | -4095.13296770 | Eh |
| Kinetic Energy | 2044.46420842 | Eh |
| Virial Ratio | 2.00303481 | |
| Dispersion correction | -0.028245736 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.76048 | 9.08992 | 0.32944 |
| y | -12.33415 | 11.57859 | -0.75556 |
| z | 11.55912 | -9.07577 | 2.48335 |
| μ [Debye] | 6.65079 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66875928 | Eh |
| Final Single Point Energy | -2050.69700502 | |
| CPCM Dielectric | -0.03796354 | Eh |
| Nuclear Repulsion | 2934.18484551 | Eh |
| Dispersion correction | -0.028245736 | Eh |
Report data
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