GENERAL INFO
| Title: | Cypermethrin_theta_CONF46_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421333 |
| 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 | 1.721755 |
| Cl2 | C14 | 1.722592 |
| O3 | C13 | 1.344153 |
| O3 | C15 | 1.425499 |
| O4 | C13 | 1.205560 |
| O5 | C23 | 1.374832 |
| O5 | C20 | 1.368612 |
| N6 | C17 | 1.150342 |
| C7 | C8 | 1.502469 |
| C7 | C11 | 1.508901 |
| C7 | C9 | 1.518471 |
| C7 | C10 | 1.508770 |
| C8 | H29 | 1.083845 |
| C8 | C9 | 1.512050 |
| C8 | C12 | 1.467422 |
| C9 | C13 | 1.471509 |
| C9 | H30 | 1.084221 |
| C10 | H33 | 1.088043 |
| C10 | H32 | 1.091197 |
| C10 | H31 | 1.091615 |
| C11 | H34 | 1.088964 |
| C11 | H35 | 1.091363 |
| C11 | H36 | 1.091041 |
| C12 | C14 | 1.326747 |
| C12 | H37 | 1.083529 |
| C15 | C16 | 1.510020 |
| C15 | H38 | 1.094471 |
| C15 | C17 | 1.463067 |
| C16 | C18 | 1.385388 |
| C16 | C19 | 1.390801 |
| C18 | H39 | 1.083182 |
| C18 | C20 | 1.388939 |
| C19 | H40 | 1.082984 |
| C19 | C21 | 1.385388 |
| C20 | C22 | 1.386322 |
| C21 | H41 | 1.081584 |
| C21 | C22 | 1.387771 |
| C22 | H42 | 1.082479 |
| C23 | C24 | 1.387028 |
| C23 | C25 | 1.390182 |
| C24 | H43 | 1.082790 |
| C24 | C26 | 1.387768 |
| C25 | H44 | 1.083297 |
| C25 | C27 | 1.387473 |
| C26 | H45 | 1.082290 |
| C26 | C28 | 1.388101 |
| C27 | H46 | 1.082239 |
| C27 | C28 | 1.389165 |
| C28 | H47 | 1.081688 |
Solvation input
| CPCM Dielectric | -0.03684956Eh |
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 | -2050.67248828 | Eh |
| Nuclear Repulsion | 2758.00059894 | Eh |
| Electronic Energy | -4808.67308722 | Eh |
| One Electron Energy | -8291.30535379 | Eh |
| Two Electron Energy | 3482.63226657 | Eh |
| Potential Energy | -4095.12488436 | Eh |
| Kinetic Energy | 2044.45239608 | Eh |
| Virial Ratio | 2.00304242 | |
| Dispersion correction | -0.024942122 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.31945 | 15.94186 | 0.62240 |
| y | 21.58748 | -21.59160 | -0.00411 |
| z | -15.25152 | 13.74122 | -1.51030 |
| μ [Debye] | 4.15210 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67248828 | Eh |
| Final Single Point Energy | -2050.6974304 | |
| CPCM Dielectric | -0.03684956 | Eh |
| Nuclear Repulsion | 2758.00059894 | Eh |
| Dispersion correction | -0.024942122 | Eh |
Report data
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