GENERAL INFO
| Title: | difenoconazole_RR_CONF18_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438466 |
| 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 | 1.734369 |
| Cl2 | C27 | 1.732436 |
| O3 | C10 | 1.433429 |
| O3 | C9 | 1.401864 |
| O4 | C9 | 1.395681 |
| O4 | C12 | 1.415752 |
| O5 | C19 | 1.369019 |
| O5 | C22 | 1.371655 |
| N6 | C11 | 1.439183 |
| N6 | N7 | 1.336335 |
| N6 | C20 | 1.334732 |
| N7 | C21 | 1.307389 |
| N8 | C21 | 1.347260 |
| N8 | C20 | 1.309747 |
| C9 | C11 | 1.538581 |
| C9 | C13 | 1.529064 |
| C10 | C12 | 1.527208 |
| C10 | H28 | 1.093678 |
| C10 | C14 | 1.509632 |
| C11 | H30 | 1.088949 |
| C11 | H29 | 1.088240 |
| C12 | H31 | 1.088557 |
| C12 | H32 | 1.096836 |
| C13 | C15 | 1.392979 |
| C13 | C16 | 1.393166 |
| C14 | H33 | 1.090953 |
| C14 | H35 | 1.089895 |
| C14 | H34 | 1.090923 |
| C15 | C17 | 1.386452 |
| C16 | H36 | 1.079653 |
| C16 | C18 | 1.382253 |
| C17 | H37 | 1.081723 |
| C17 | C19 | 1.383269 |
| C18 | H38 | 1.081959 |
| C18 | C19 | 1.385791 |
| C20 | H39 | 1.078893 |
| C21 | H40 | 1.078630 |
| C22 | C24 | 1.386872 |
| C22 | C23 | 1.389138 |
| C23 | H41 | 1.082454 |
| C23 | C25 | 1.385870 |
| C24 | C26 | 1.385766 |
| C24 | H42 | 1.081986 |
| C25 | C27 | 1.385775 |
| C25 | H43 | 1.081252 |
| C26 | H44 | 1.081168 |
| C26 | C27 | 1.385627 |
Solvation input
| CPCM Dielectric | -0.03174185Eh |
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 | -2044.68508673 | Eh |
| Nuclear Repulsion | 2823.50926517 | Eh |
| Electronic Energy | -4868.19435190 | Eh |
| One Electron Energy | -8418.12943073 | Eh |
| Two Electron Energy | 3549.93507883 | Eh |
| Potential Energy | -4083.39240744 | Eh |
| Kinetic Energy | 2038.70732071 | Eh |
| Virial Ratio | 2.00293214 | |
| Dispersion correction | -0.027453227 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.54502 | -19.96841 | 1.57662 |
| y | -12.39306 | 10.77523 | -1.61783 |
| z | 9.86154 | -10.21022 | -0.34868 |
| μ [Debye] | 5.80993 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68508673 | Eh |
| Final Single Point Energy | -2044.71253996 | |
| CPCM Dielectric | -0.03174185 | Eh |
| Nuclear Repulsion | 2823.50926517 | Eh |
| Dispersion correction | -0.027453227 | Eh |
Report data
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