GENERAL INFO
| Title: | difenoconazole_RR_CONF6_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210084 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733313 |
| Cl2 | C27 | 1.732221 |
| O3 | C10 | 1.433119 |
| O3 | C9 | 1.402425 |
| O4 | C12 | 1.415136 |
| O4 | C9 | 1.394311 |
| O5 | C22 | 1.370394 |
| O5 | C19 | 1.365775 |
| N6 | C11 | 1.440900 |
| N6 | N7 | 1.336387 |
| N6 | C20 | 1.334527 |
| N7 | C21 | 1.306095 |
| N8 | C21 | 1.346963 |
| N8 | C20 | 1.310457 |
| C9 | C11 | 1.534265 |
| C9 | C13 | 1.527045 |
| C10 | C12 | 1.530832 |
| C10 | C14 | 1.510272 |
| C10 | H28 | 1.093181 |
| C11 | H30 | 1.089920 |
| C11 | H29 | 1.087416 |
| C12 | H32 | 1.096611 |
| C12 | H31 | 1.088885 |
| C13 | C16 | 1.392561 |
| C13 | C15 | 1.392057 |
| C14 | H33 | 1.091167 |
| C14 | H34 | 1.090565 |
| C14 | H35 | 1.089834 |
| C15 | C17 | 1.386016 |
| C16 | C18 | 1.382025 |
| C16 | H36 | 1.080520 |
| C17 | C19 | 1.386550 |
| C17 | H37 | 1.081928 |
| C18 | C19 | 1.384956 |
| C18 | H38 | 1.081658 |
| C20 | H39 | 1.077987 |
| C21 | H40 | 1.078525 |
| C22 | C23 | 1.389215 |
| C22 | C24 | 1.387009 |
| C23 | C25 | 1.385955 |
| C23 | H41 | 1.082334 |
| C24 | C26 | 1.385500 |
| C24 | H42 | 1.082124 |
| C25 | C27 | 1.386058 |
| C25 | H43 | 1.081314 |
| C26 | C27 | 1.385864 |
| C26 | H44 | 1.081167 |
Solvation input
| CPCM Dielectric | -0.03131740Eh |
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 | -2044.68597921 | Eh |
| Nuclear Repulsion | 2800.31506616 | Eh |
| Electronic Energy | -4845.00104536 | Eh |
| One Electron Energy | -8371.76144223 | Eh |
| Two Electron Energy | 3526.76039687 | Eh |
| Potential Energy | -4083.39459633 | Eh |
| Kinetic Energy | 2038.70861713 | Eh |
| Virial Ratio | 2.00293194 | |
| Dispersion correction | -0.026597908 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.23317 | -27.24490 | 1.98827 |
| y | -6.83770 | 5.18111 | -1.65659 |
| z | 14.21650 | -13.84123 | 0.37527 |
| μ [Debye] | 6.64685 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68597921 | Eh |
| Final Single Point Energy | -2044.71257712 | |
| CPCM Dielectric | -0.0313174 | Eh |
| Nuclear Repulsion | 2800.31506616 | Eh |
| Dispersion correction | -0.026597908 | Eh |
Report data
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