GENERAL INFO
| Title: | difenoconazole_RR_CONF85_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210063 |
| 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 | 1.734302 |
| Cl2 | C27 | 1.732132 |
| O3 | C10 | 1.428439 |
| O3 | C9 | 1.401573 |
| O4 | C12 | 1.415321 |
| O4 | C9 | 1.398812 |
| O5 | C22 | 1.371776 |
| O5 | C19 | 1.364550 |
| N6 | C11 | 1.438961 |
| N6 | N7 | 1.336519 |
| N6 | C20 | 1.333835 |
| N7 | C21 | 1.306563 |
| N8 | C21 | 1.346757 |
| N8 | C20 | 1.310000 |
| C9 | C11 | 1.534250 |
| C9 | C13 | 1.525134 |
| C10 | C12 | 1.516878 |
| C10 | C14 | 1.507637 |
| C10 | H28 | 1.096794 |
| C11 | H29 | 1.088110 |
| C11 | H30 | 1.088064 |
| C12 | H32 | 1.097244 |
| C12 | H31 | 1.088702 |
| C13 | C15 | 1.394711 |
| C13 | C16 | 1.391932 |
| C14 | H33 | 1.090793 |
| C14 | H35 | 1.090460 |
| C14 | H34 | 1.089714 |
| C15 | C17 | 1.384871 |
| C16 | C18 | 1.384370 |
| C16 | H36 | 1.080053 |
| C17 | C19 | 1.386042 |
| C17 | H37 | 1.081789 |
| C18 | C19 | 1.386548 |
| C18 | H38 | 1.081576 |
| C20 | H39 | 1.077806 |
| C21 | H40 | 1.078691 |
| C22 | C24 | 1.388621 |
| C22 | C23 | 1.386507 |
| C23 | C25 | 1.386018 |
| C23 | H41 | 1.081989 |
| C24 | C26 | 1.385603 |
| C24 | H42 | 1.082122 |
| C25 | C27 | 1.385466 |
| C25 | H43 | 1.081195 |
| C26 | C27 | 1.386171 |
| C26 | H44 | 1.081121 |
Solvation input
| CPCM Dielectric | -0.03266309Eh |
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 | -2044.68909519 | Eh |
| Nuclear Repulsion | 2694.67170639 | Eh |
| Electronic Energy | -4739.36080158 | Eh |
| One Electron Energy | -8159.72084128 | Eh |
| Two Electron Energy | 3420.36003970 | Eh |
| Potential Energy | -4083.40073571 | Eh |
| Kinetic Energy | 2038.71164052 | Eh |
| Virial Ratio | 2.00293198 | |
| Dispersion correction | -0.024273587 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.69485 | -24.34696 | -0.65211 |
| y | -6.98375 | 5.52343 | -1.46031 |
| z | 9.94583 | -10.32537 | -0.37953 |
| μ [Debye] | 4.17800 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68909519 | Eh |
| Final Single Point Energy | -2044.71336878 | |
| CPCM Dielectric | -0.03266309 | Eh |
| Nuclear Repulsion | 2694.67170639 | Eh |
| Dispersion correction | -0.024273587 | Eh |
Report data
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