GENERAL INFO
| Title: | difenoconazole_RR_CONF98_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210052 |
| 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 | 1.732594 |
| Cl2 | C27 | 1.732093 |
| O3 | C10 | 1.422830 |
| O3 | C9 | 1.392700 |
| O4 | C12 | 1.421366 |
| O4 | C9 | 1.405994 |
| O5 | C22 | 1.371092 |
| O5 | C19 | 1.364405 |
| N6 | C11 | 1.438815 |
| N6 | N7 | 1.335440 |
| N6 | C20 | 1.333825 |
| N7 | C21 | 1.306512 |
| N8 | C21 | 1.346444 |
| N8 | C20 | 1.310325 |
| C9 | C11 | 1.533068 |
| C9 | C13 | 1.526435 |
| C10 | C12 | 1.521208 |
| C10 | C14 | 1.516322 |
| C10 | H28 | 1.090802 |
| C11 | H30 | 1.089857 |
| C11 | H29 | 1.087985 |
| C12 | H31 | 1.094059 |
| C12 | H32 | 1.090734 |
| C13 | C15 | 1.393272 |
| C13 | C16 | 1.392256 |
| C14 | H34 | 1.090843 |
| C14 | H33 | 1.090522 |
| C14 | H35 | 1.090073 |
| C15 | C17 | 1.385293 |
| C16 | C18 | 1.384155 |
| C16 | H36 | 1.080370 |
| C17 | C19 | 1.385649 |
| C17 | H37 | 1.081797 |
| C18 | C19 | 1.387092 |
| C18 | H38 | 1.081591 |
| C20 | H39 | 1.078048 |
| C21 | H40 | 1.078634 |
| C22 | C24 | 1.388573 |
| C22 | C23 | 1.386540 |
| C23 | C25 | 1.385741 |
| C23 | H41 | 1.081876 |
| C24 | C26 | 1.385826 |
| C24 | H42 | 1.082076 |
| C25 | C27 | 1.385443 |
| C25 | H43 | 1.081066 |
| C26 | C27 | 1.386070 |
| C26 | H44 | 1.081117 |
Solvation input
| CPCM Dielectric | -0.03482568Eh |
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 | -2044.68749625 | Eh |
| Nuclear Repulsion | 2707.94394584 | Eh |
| Electronic Energy | -4752.63144209 | Eh |
| One Electron Energy | -8186.32425512 | Eh |
| Two Electron Energy | 3433.69281303 | Eh |
| Potential Energy | -4083.40200737 | Eh |
| Kinetic Energy | 2038.71451112 | Eh |
| Virial Ratio | 2.00292978 | |
| Dispersion correction | -0.024927952 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.28770 | -20.62215 | -1.33445 |
| y | 1.92917 | -2.40247 | -0.47331 |
| z | -7.80703 | 6.58854 | -1.21849 |
| μ [Debye] | 4.74812 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68749625 | Eh |
| Final Single Point Energy | -2044.7124242 | |
| CPCM Dielectric | -0.03482568 | Eh |
| Nuclear Repulsion | 2707.94394584 | Eh |
| Dispersion correction | -0.024927952 | Eh |
Report data
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