GENERAL INFO
| Title: | difenoconazole_RR_CONF108_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465368 |
| 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 | 1.734347 |
| Cl2 | C27 | 1.732396 |
| O3 | C9 | 1.400036 |
| O3 | C10 | 1.433816 |
| O4 | C9 | 1.398412 |
| O4 | C12 | 1.419778 |
| O5 | C22 | 1.375964 |
| O5 | C19 | 1.362400 |
| N6 | C20 | 1.314214 |
| N6 | N7 | 1.346223 |
| N6 | C11 | 1.448871 |
| N7 | C21 | 1.293680 |
| N8 | C20 | 1.324730 |
| N8 | C21 | 1.355631 |
| N8 | H45 | 1.014385 |
| C9 | C11 | 1.538210 |
| C9 | C13 | 1.523918 |
| C10 | C14 | 1.507117 |
| C10 | H28 | 1.095318 |
| C10 | C12 | 1.516423 |
| C11 | H29 | 1.089412 |
| C11 | H30 | 1.086984 |
| C12 | H32 | 1.095958 |
| C12 | H31 | 1.088344 |
| C13 | C16 | 1.393101 |
| C13 | C15 | 1.392299 |
| C14 | H33 | 1.090593 |
| C14 | H34 | 1.089748 |
| C14 | H35 | 1.090319 |
| C15 | C17 | 1.386256 |
| C16 | H36 | 1.080890 |
| C16 | C18 | 1.382263 |
| C17 | H37 | 1.081832 |
| C17 | C19 | 1.387143 |
| C18 | H38 | 1.081935 |
| C18 | C19 | 1.387026 |
| C20 | H39 | 1.077609 |
| C21 | H40 | 1.076745 |
| C22 | C23 | 1.387919 |
| C22 | C24 | 1.384469 |
| C23 | H41 | 1.082688 |
| C23 | C25 | 1.385016 |
| C24 | H42 | 1.082195 |
| C24 | C26 | 1.387263 |
| C25 | C27 | 1.387115 |
| C25 | H43 | 1.081351 |
| C26 | C27 | 1.385286 |
| C26 | H44 | 1.081374 |
Solvation input
| CPCM Dielectric | -0.12202097Eh |
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 | -2045.14272416 | Eh |
| Nuclear Repulsion | 2785.61335999 | Eh |
| Electronic Energy | -4830.75608415 | Eh |
| One Electron Energy | -8319.37012917 | Eh |
| Two Electron Energy | 3488.61404503 | Eh |
| Potential Energy | -4084.15360050 | Eh |
| Kinetic Energy | 2039.01087634 | Eh |
| Virial Ratio | 2.00300727 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.81149 | 22.43767 | -8.37382 |
| y | -12.95773 | 15.72750 | 2.76977 |
| z | 11.96690 | -8.08856 | 3.87834 |
| μ [Debye] | 24.49032 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14272416 | Eh |
| Dispersion correction | -0.02541867 | Eh |
| Final Single Point Energy | -2045.16814283 | Eh |
| CPCM Dielectric | -0.12202097 | Eh |
| Nuclear Repulsion | 2785.61335999 | Eh |
Report data
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