GENERAL INFO
| Title: | benzovindiflupyr_CONF21_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423362 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H15Cl2F2N3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C18 | 1.723641 |
| Cl2 | C18 | 1.722895 |
| F3 | C25 | 1.367060 |
| F4 | C25 | 1.359111 |
| O5 | C21 | 1.222540 |
| N6 | C16 | 1.398478 |
| N6 | C21 | 1.356933 |
| N6 | H36 | 1.007030 |
| N7 | C24 | 1.334914 |
| N7 | N8 | 1.326124 |
| N7 | C26 | 1.448002 |
| N8 | C23 | 1.316273 |
| C9 | H27 | 1.088036 |
| C9 | C11 | 1.552133 |
| C9 | C13 | 1.508577 |
| C9 | C14 | 1.513777 |
| C10 | C12 | 1.553149 |
| C10 | H28 | 1.086393 |
| C10 | C15 | 1.509468 |
| C10 | C13 | 1.507847 |
| C11 | C12 | 1.550713 |
| C11 | H30 | 1.089361 |
| C11 | H29 | 1.089923 |
| C12 | H31 | 1.089331 |
| C12 | H32 | 1.089876 |
| C13 | C18 | 1.316707 |
| C14 | C16 | 1.388925 |
| C14 | C15 | 1.394223 |
| C15 | C17 | 1.379619 |
| C16 | C19 | 1.401462 |
| C17 | C20 | 1.392003 |
| C17 | H33 | 1.082007 |
| C19 | H34 | 1.076871 |
| C19 | C20 | 1.388191 |
| C20 | H35 | 1.082090 |
| C21 | C22 | 1.468904 |
| C22 | C24 | 1.382388 |
| C22 | C23 | 1.410446 |
| C23 | C25 | 1.488683 |
| C24 | H37 | 1.078660 |
| C25 | H38 | 1.086431 |
| C26 | H39 | 1.084457 |
| C26 | H41 | 1.087138 |
| C26 | H40 | 1.087095 |
Solvation input
| CPCM Dielectric | -0.04082848Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2054.63858289 | Eh |
| Nuclear Repulsion | 2571.31398969 | Eh |
| Electronic Energy | -4625.95257259 | Eh |
| One Electron Energy | -7933.03137264 | Eh |
| Two Electron Energy | 3307.07880005 | Eh |
| Potential Energy | -4103.38813783 | Eh |
| Kinetic Energy | 2048.74955494 | Eh |
| Virial Ratio | 2.00287445 | |
| Dispersion correction | -0.020527227 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.20730 | 0.75742 | -2.44988 |
| y | 2.26344 | -4.77238 | -2.50894 |
| z | -10.52826 | 10.34137 | -0.18689 |
| μ [Debye] | 8.92588 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.63858289 | Eh |
| Final Single Point Energy | -2054.65911012 | |
| CPCM Dielectric | -0.04082848 | Eh |
| Nuclear Repulsion | 2571.31398969 | Eh |
| Dispersion correction | -0.020527227 | Eh |
Report data
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