GENERAL INFO
| Title: | difenoconazole_RR_CONF50_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466431 |
| 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 | 1.732696 |
| Cl2 | C27 | 1.732425 |
| O3 | C10 | 1.430067 |
| O3 | C9 | 1.394164 |
| O4 | C9 | 1.396969 |
| O4 | C12 | 1.419602 |
| O5 | C22 | 1.373874 |
| O5 | C19 | 1.361481 |
| N6 | C11 | 1.447473 |
| N6 | C20 | 1.313805 |
| N6 | N7 | 1.345266 |
| N7 | C21 | 1.293323 |
| N8 | C20 | 1.325311 |
| N8 | C21 | 1.355326 |
| N8 | H45 | 1.013894 |
| C9 | C11 | 1.529208 |
| C9 | C13 | 1.525613 |
| C10 | C12 | 1.534980 |
| C10 | H28 | 1.091952 |
| C10 | C14 | 1.511234 |
| C11 | H30 | 1.088898 |
| C11 | H29 | 1.086949 |
| C12 | H32 | 1.094625 |
| C12 | H31 | 1.088594 |
| C13 | C15 | 1.394203 |
| C13 | C16 | 1.391009 |
| C14 | H33 | 1.089657 |
| C14 | H34 | 1.090920 |
| C14 | H35 | 1.090758 |
| C15 | C17 | 1.383740 |
| C16 | C18 | 1.384267 |
| C16 | H36 | 1.081035 |
| C17 | H37 | 1.082102 |
| C17 | C19 | 1.387457 |
| C18 | H38 | 1.081367 |
| C18 | C19 | 1.387080 |
| C20 | H39 | 1.077156 |
| C21 | H40 | 1.076513 |
| C22 | C24 | 1.385014 |
| C22 | C23 | 1.388186 |
| C23 | C25 | 1.385348 |
| C23 | H41 | 1.082508 |
| C24 | C26 | 1.386524 |
| C24 | H42 | 1.082017 |
| C25 | C27 | 1.386691 |
| C25 | H43 | 1.081266 |
| C26 | H44 | 1.081236 |
| C26 | C27 | 1.385131 |
Solvation input
| CPCM Dielectric | -0.12047319Eh |
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 | -2045.14376401 | Eh |
| Nuclear Repulsion | 2731.45213548 | Eh |
| Electronic Energy | -4776.59589949 | Eh |
| One Electron Energy | -8211.34493033 | Eh |
| Two Electron Energy | 3434.74903084 | Eh |
| Potential Energy | -4084.17376697 | Eh |
| Kinetic Energy | 2039.03000296 | Eh |
| Virial Ratio | 2.00299837 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.31904 | 13.60435 | -9.71469 |
| y | -10.00844 | 9.39116 | -0.61728 |
| z | 5.44070 | -0.92604 | 4.51466 |
| μ [Debye] | 27.27415 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14376401 | Eh |
| Dispersion correction | -0.02508038 | Eh |
| Final Single Point Energy | -2045.16884439 | Eh |
| CPCM Dielectric | -0.12047319 | Eh |
| Nuclear Repulsion | 2731.45213548 | Eh |
Report data
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