GENERAL INFO
| Title: | difenoconazole_RS_CONF4_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438198 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733054 |
| Cl2 | C27 | 1.732189 |
| O3 | C9 | 1.401454 |
| O3 | C10 | 1.432974 |
| O4 | C9 | 1.393835 |
| O4 | C12 | 1.416958 |
| O5 | C22 | 1.370804 |
| O5 | C19 | 1.366814 |
| N6 | C20 | 1.334292 |
| N6 | C11 | 1.441666 |
| N6 | N7 | 1.336423 |
| N7 | C21 | 1.305923 |
| N8 | C20 | 1.310348 |
| N8 | C21 | 1.346747 |
| C9 | C13 | 1.527080 |
| C9 | C11 | 1.533780 |
| C10 | C14 | 1.511484 |
| C10 | H28 | 1.092868 |
| C10 | C12 | 1.529985 |
| C11 | H30 | 1.089720 |
| C11 | H29 | 1.087224 |
| C12 | H31 | 1.089412 |
| C12 | H32 | 1.094717 |
| C13 | C16 | 1.391798 |
| C13 | C15 | 1.392793 |
| C14 | H35 | 1.090385 |
| C14 | H33 | 1.091376 |
| C14 | H34 | 1.090250 |
| C15 | C17 | 1.385324 |
| C16 | H36 | 1.080469 |
| C16 | C18 | 1.383146 |
| C17 | H37 | 1.081962 |
| C17 | C19 | 1.386638 |
| C18 | H38 | 1.081687 |
| C18 | C19 | 1.384070 |
| C20 | H39 | 1.077971 |
| C21 | H40 | 1.078622 |
| C22 | C23 | 1.386445 |
| C22 | C24 | 1.388857 |
| C23 | C25 | 1.385737 |
| C23 | H41 | 1.081789 |
| C24 | H42 | 1.082320 |
| C24 | C26 | 1.385852 |
| C25 | H43 | 1.081033 |
| C25 | C27 | 1.385304 |
| C26 | H44 | 1.081060 |
| C26 | C27 | 1.385995 |
Solvation input
| CPCM Dielectric | -0.03122970Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| 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 | -2044.68636428 | Eh |
| Nuclear Repulsion | 2790.01669717 | Eh |
| Electronic Energy | -4834.70306145 | Eh |
| One Electron Energy | -8351.16216163 | Eh |
| Two Electron Energy | 3516.45910018 | Eh |
| Potential Energy | -4083.40353176 | Eh |
| Kinetic Energy | 2038.71716749 | Eh |
| Virial Ratio | 2.00292792 | |
| Dispersion correction | -0.026164006 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.79587 | -31.70852 | 2.08735 |
| y | 0.21606 | 1.20438 | 1.42044 |
| z | -10.86351 | 10.10374 | -0.75978 |
| μ [Debye] | 6.70184 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68636428 | Eh |
| Final Single Point Energy | -2044.71252828 | |
| CPCM Dielectric | -0.0312297 | Eh |
| Nuclear Repulsion | 2790.01669717 | Eh |
| Dispersion correction | -0.026164006 | Eh |
Report data
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