GENERAL INFO
| Title: | difenoconazole_RR_CONF59_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210085 |
| 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 | 1.735108 |
| Cl2 | C27 | 1.731708 |
| O3 | C10 | 1.433126 |
| O3 | C9 | 1.401916 |
| O4 | C12 | 1.415096 |
| O4 | C9 | 1.396907 |
| O5 | C22 | 1.374070 |
| O5 | C19 | 1.363552 |
| N6 | C11 | 1.438176 |
| N6 | N7 | 1.335248 |
| N6 | C20 | 1.333761 |
| N7 | C21 | 1.307171 |
| N8 | C21 | 1.346166 |
| N8 | C20 | 1.308922 |
| C9 | C11 | 1.536308 |
| C9 | C13 | 1.528927 |
| C10 | C12 | 1.527045 |
| C10 | C14 | 1.509819 |
| C10 | H28 | 1.093662 |
| C11 | H30 | 1.089125 |
| C11 | H29 | 1.088130 |
| C12 | H32 | 1.096743 |
| C12 | H31 | 1.088624 |
| C13 | C16 | 1.393207 |
| C13 | C15 | 1.392721 |
| C14 | H33 | 1.090984 |
| C14 | H34 | 1.090835 |
| C14 | H35 | 1.089856 |
| C15 | C17 | 1.386361 |
| C16 | C18 | 1.382113 |
| C16 | H36 | 1.079920 |
| C17 | C19 | 1.386873 |
| C17 | H37 | 1.081554 |
| C18 | C19 | 1.386271 |
| C18 | H38 | 1.081786 |
| C20 | H39 | 1.078844 |
| C21 | H40 | 1.078683 |
| C22 | C24 | 1.388424 |
| C22 | C23 | 1.385167 |
| C23 | C25 | 1.386747 |
| C23 | H41 | 1.081916 |
| C24 | C26 | 1.385062 |
| C24 | H42 | 1.082327 |
| C25 | C27 | 1.385169 |
| C25 | H43 | 1.081079 |
| C26 | C27 | 1.386836 |
| C26 | H44 | 1.081135 |
Solvation input
| CPCM Dielectric | -0.03513413Eh |
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 | -2044.68742138 | Eh |
| Nuclear Repulsion | 2785.82813063 | Eh |
| Electronic Energy | -4830.51555201 | Eh |
| One Electron Energy | -8342.60789660 | Eh |
| Two Electron Energy | 3512.09234459 | Eh |
| Potential Energy | -4083.40192860 | Eh |
| Kinetic Energy | 2038.71450722 | Eh |
| Virial Ratio | 2.00292975 | |
| Dispersion correction | -0.026150243 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.49801 | -24.93975 | 0.55826 |
| y | -6.99993 | 5.11700 | -1.88293 |
| z | 14.55054 | -14.87644 | -0.32590 |
| μ [Debye] | 5.06021 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68742138 | Eh |
| Final Single Point Energy | -2044.71357162 | |
| CPCM Dielectric | -0.03513413 | Eh |
| Nuclear Repulsion | 2785.82813063 | Eh |
| Dispersion correction | -0.026150243 | Eh |
Report data
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