GENERAL INFO
| Title: | Cypermethrin_theta_CONF8_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421301 |
| 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 | 1.720590 |
| Cl2 | C14 | 1.722437 |
| O3 | C13 | 1.349794 |
| O3 | C15 | 1.411662 |
| O4 | C13 | 1.204817 |
| O5 | C20 | 1.364775 |
| O5 | C23 | 1.377236 |
| N6 | C17 | 1.150168 |
| C7 | C8 | 1.499443 |
| C7 | C11 | 1.509738 |
| C7 | C10 | 1.508678 |
| C7 | C9 | 1.515583 |
| C8 | C12 | 1.467384 |
| C8 | H29 | 1.084047 |
| C8 | C9 | 1.521928 |
| C9 | H30 | 1.083651 |
| C9 | C13 | 1.468463 |
| C10 | H31 | 1.091186 |
| C10 | H33 | 1.087067 |
| C10 | H32 | 1.091165 |
| C11 | H34 | 1.088989 |
| C11 | H36 | 1.090949 |
| C11 | H35 | 1.091131 |
| C12 | H37 | 1.083286 |
| C12 | C14 | 1.326664 |
| C15 | C16 | 1.519165 |
| C15 | H38 | 1.093960 |
| C15 | C17 | 1.469246 |
| C16 | C18 | 1.388123 |
| C16 | C19 | 1.389404 |
| C18 | C20 | 1.389987 |
| C18 | H39 | 1.081454 |
| C19 | H40 | 1.082920 |
| C19 | C21 | 1.386608 |
| C20 | C22 | 1.388494 |
| C21 | C22 | 1.384276 |
| C21 | H41 | 1.081634 |
| C22 | H42 | 1.082308 |
| C23 | C24 | 1.388547 |
| C23 | C25 | 1.385654 |
| C24 | C26 | 1.387091 |
| C24 | H43 | 1.082846 |
| C25 | C27 | 1.388280 |
| C25 | H44 | 1.082423 |
| C26 | H45 | 1.081943 |
| C26 | C28 | 1.389083 |
| C27 | H46 | 1.081565 |
| C27 | C28 | 1.387370 |
| C28 | H47 | 1.081654 |
Solvation input
| CPCM Dielectric | -0.04009021Eh |
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 | -2050.67127864 | Eh |
| Nuclear Repulsion | 2919.37491390 | Eh |
| Electronic Energy | -4970.04619254 | Eh |
| One Electron Energy | -8614.50562460 | Eh |
| Two Electron Energy | 3644.45943206 | Eh |
| Potential Energy | -4095.12088811 | Eh |
| Kinetic Energy | 2044.44960947 | Eh |
| Virial Ratio | 2.00304320 | |
| Dispersion correction | -0.028108615 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.76648 | 13.87488 | 1.10840 |
| y | -9.78559 | 9.76731 | -0.01828 |
| z | 8.43960 | -5.87117 | 2.56842 |
| μ [Debye] | 7.11053 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67127864 | Eh |
| Final Single Point Energy | -2050.69938726 | |
| CPCM Dielectric | -0.04009021 | Eh |
| Nuclear Repulsion | 2919.3749139 | Eh |
| Dispersion correction | -0.028108615 | Eh |
Report data
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