GENERAL INFO
| Title: | difenoconazole_RR_CONF119_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466405 |
| 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 | 1.733316 |
| Cl2 | C27 | 1.731844 |
| O3 | C10 | 1.431749 |
| O3 | C9 | 1.394183 |
| O4 | C12 | 1.419585 |
| O4 | C9 | 1.397073 |
| O5 | C22 | 1.374326 |
| O5 | C19 | 1.361768 |
| N6 | N7 | 1.344766 |
| N6 | C11 | 1.447006 |
| N6 | C20 | 1.314124 |
| N7 | C21 | 1.293492 |
| N8 | C21 | 1.355401 |
| N8 | H45 | 1.014100 |
| N8 | C20 | 1.324937 |
| C9 | C11 | 1.532004 |
| C9 | C13 | 1.527227 |
| C10 | C12 | 1.535712 |
| C10 | H28 | 1.092100 |
| C10 | C14 | 1.511343 |
| C11 | H29 | 1.089158 |
| C11 | H30 | 1.086670 |
| C12 | H32 | 1.094614 |
| C12 | H31 | 1.088768 |
| C13 | C15 | 1.394332 |
| C13 | C16 | 1.391404 |
| C14 | H35 | 1.090996 |
| C14 | H33 | 1.089843 |
| C14 | H34 | 1.091052 |
| C15 | C17 | 1.383487 |
| C16 | C18 | 1.384695 |
| C16 | H36 | 1.081186 |
| C17 | H37 | 1.082055 |
| C17 | C19 | 1.387397 |
| C18 | H38 | 1.081593 |
| C18 | C19 | 1.386784 |
| C20 | H39 | 1.077670 |
| C21 | H40 | 1.076452 |
| C22 | C23 | 1.387995 |
| C22 | C24 | 1.384697 |
| C23 | H41 | 1.082606 |
| C23 | C25 | 1.385085 |
| C24 | H42 | 1.082177 |
| C24 | C26 | 1.386693 |
| C25 | C27 | 1.387052 |
| C25 | H43 | 1.081382 |
| C26 | H44 | 1.081224 |
| C26 | C27 | 1.385237 |
Solvation input
| CPCM Dielectric | -0.12221917Eh |
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 | -2045.14194754 | Eh |
| Nuclear Repulsion | 2795.62317263 | Eh |
| Electronic Energy | -4840.76512017 | Eh |
| One Electron Energy | -8338.72482168 | Eh |
| Two Electron Energy | 3497.95970151 | Eh |
| Potential Energy | -4084.16991782 | Eh |
| Kinetic Energy | 2039.02797028 | Eh |
| Virial Ratio | 2.00299848 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.38214 | 14.93733 | -5.44481 |
| y | -15.02631 | 16.14123 | 1.11492 |
| z | 4.83203 | 0.77418 | 5.60621 |
| μ [Debye] | 20.06549 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14194754 | Eh |
| Dispersion correction | -0.02612116 | Eh |
| Final Single Point Energy | -2045.1680687 | Eh |
| CPCM Dielectric | -0.12221917 | Eh |
| Nuclear Repulsion | 2795.62317263 | Eh |
Report data
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