GENERAL INFO
| Title: | difenoconazole_RR_CONF133_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465384 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734123 |
| Cl2 | C27 | 1.732001 |
| O3 | C10 | 1.431317 |
| O3 | C9 | 1.399232 |
| O4 | C12 | 1.422048 |
| O4 | C9 | 1.398738 |
| O5 | C22 | 1.374378 |
| O5 | C19 | 1.359237 |
| N6 | C20 | 1.314027 |
| N6 | N7 | 1.344820 |
| N6 | C11 | 1.448007 |
| N7 | C21 | 1.292948 |
| N8 | H45 | 1.013757 |
| N8 | C20 | 1.324973 |
| N8 | C21 | 1.355207 |
| C9 | C11 | 1.545548 |
| C9 | C13 | 1.520840 |
| C10 | H28 | 1.090765 |
| C10 | C14 | 1.513652 |
| C10 | C12 | 1.517516 |
| C11 | H29 | 1.086213 |
| C11 | H30 | 1.088163 |
| C12 | H32 | 1.089001 |
| C12 | H31 | 1.094100 |
| C13 | C15 | 1.396159 |
| C13 | C16 | 1.390972 |
| C14 | H33 | 1.090358 |
| C14 | H35 | 1.090142 |
| C14 | H34 | 1.091121 |
| C15 | C17 | 1.382167 |
| C16 | C18 | 1.385655 |
| C16 | H36 | 1.080178 |
| C17 | H37 | 1.082141 |
| C17 | C19 | 1.389119 |
| C18 | C19 | 1.386451 |
| C18 | H38 | 1.081046 |
| C20 | H39 | 1.078224 |
| C21 | H40 | 1.076739 |
| C22 | C23 | 1.387359 |
| C22 | C24 | 1.385051 |
| C23 | H41 | 1.082325 |
| C23 | C25 | 1.385373 |
| C24 | H42 | 1.082026 |
| C24 | C26 | 1.386147 |
| C25 | C27 | 1.386474 |
| C25 | H43 | 1.081108 |
| C26 | C27 | 1.384834 |
| C26 | H44 | 1.081124 |
Solvation input
| CPCM Dielectric | -0.12314071Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| 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 | -2045.14177623 | Eh |
| Nuclear Repulsion | 2771.66925770 | Eh |
| Electronic Energy | -4816.81103392 | Eh |
| One Electron Energy | -8289.78436124 | Eh |
| Two Electron Energy | 3472.97332731 | Eh |
| Potential Energy | -4084.16918655 | Eh |
| Kinetic Energy | 2039.02741032 | Eh |
| Virial Ratio | 2.00299867 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.47855 | 17.69626 | -4.78230 |
| y | -8.65375 | 12.66855 | 4.01480 |
| z | -9.61290 | 8.42710 | -1.18580 |
| μ [Debye] | 16.15494 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14177623 | Eh |
| Dispersion correction | -0.0255063 | Eh |
| Final Single Point Energy | -2045.16728253 | Eh |
| CPCM Dielectric | -0.12314071 | Eh |
| Nuclear Repulsion | 2771.6692577 | Eh |
Report data
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