GENERAL INFO
| Title: | difenoconazole_RR_CONF77_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210069 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732384 |
| Cl2 | C27 | 1.731947 |
| O3 | C10 | 1.426750 |
| O3 | C9 | 1.400357 |
| O4 | C12 | 1.417542 |
| O4 | C9 | 1.400830 |
| O5 | C22 | 1.371419 |
| O5 | C19 | 1.364152 |
| N6 | C11 | 1.437959 |
| N6 | N7 | 1.336140 |
| N6 | C20 | 1.334450 |
| N7 | C21 | 1.307260 |
| N8 | C21 | 1.346976 |
| N8 | C20 | 1.310160 |
| C9 | C11 | 1.537876 |
| C9 | C13 | 1.523276 |
| C10 | C12 | 1.519067 |
| C10 | C14 | 1.515219 |
| C10 | H28 | 1.090932 |
| C11 | H29 | 1.089640 |
| C11 | H30 | 1.087441 |
| C12 | H31 | 1.094897 |
| C12 | H32 | 1.090529 |
| C13 | C15 | 1.393768 |
| C13 | C16 | 1.391911 |
| C14 | H34 | 1.091204 |
| C14 | H33 | 1.090557 |
| C14 | H35 | 1.090019 |
| C15 | C17 | 1.385143 |
| C16 | C18 | 1.384238 |
| C16 | H36 | 1.080242 |
| C17 | C19 | 1.386200 |
| C17 | H37 | 1.081836 |
| C18 | C19 | 1.386908 |
| C18 | H38 | 1.081554 |
| C20 | H39 | 1.077979 |
| C21 | H40 | 1.078625 |
| C22 | C24 | 1.388540 |
| C22 | C23 | 1.386734 |
| C23 | C25 | 1.385746 |
| C23 | H41 | 1.082038 |
| C24 | C26 | 1.385763 |
| C24 | H42 | 1.082188 |
| C25 | C27 | 1.385551 |
| C25 | H43 | 1.081222 |
| C26 | C27 | 1.386207 |
| C26 | H44 | 1.081156 |
Solvation input
| CPCM Dielectric | -0.03452392Eh |
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 | -2044.68820802 | Eh |
| Nuclear Repulsion | 2704.46080323 | Eh |
| Electronic Energy | -4749.14901125 | Eh |
| One Electron Energy | -8179.41989439 | Eh |
| Two Electron Energy | 3430.27088314 | Eh |
| Potential Energy | -4083.39071280 | Eh |
| Kinetic Energy | 2038.70250479 | Eh |
| Virial Ratio | 2.00293604 | |
| Dispersion correction | -0.024818693 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.24225 | -19.60036 | -1.35811 |
| y | 3.62918 | -3.84906 | -0.21988 |
| z | 13.22741 | -12.05042 | 1.17699 |
| μ [Debye] | 4.60206 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68820802 | Eh |
| CPCM Dielectric | -0.03452392 | Eh |
| Nuclear Repulsion | 2704.46080323 | Eh |
| Dispersion correction | -0.024818693 | Eh |
Report data
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