GENERAL INFO
| Title: | difenoconazole_RS_CONF115_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438227 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734238 |
| Cl2 | C27 | 1.732543 |
| O3 | C10 | 1.429841 |
| O3 | C9 | 1.399421 |
| O4 | C12 | 1.417965 |
| O4 | C9 | 1.395612 |
| O5 | C22 | 1.371095 |
| O5 | C19 | 1.364817 |
| N6 | N7 | 1.335429 |
| N6 | C11 | 1.438329 |
| N6 | C20 | 1.332686 |
| N7 | C21 | 1.307179 |
| N8 | C21 | 1.345620 |
| N8 | C20 | 1.310318 |
| C9 | C11 | 1.531084 |
| C9 | C13 | 1.528154 |
| C10 | C14 | 1.512883 |
| C10 | H28 | 1.092419 |
| C10 | C12 | 1.525464 |
| C11 | H29 | 1.088249 |
| C11 | H30 | 1.088759 |
| C12 | H31 | 1.089384 |
| C12 | H32 | 1.094928 |
| C13 | C15 | 1.393776 |
| C13 | C16 | 1.391859 |
| C14 | H35 | 1.091370 |
| C14 | H34 | 1.090674 |
| C14 | H33 | 1.090114 |
| C15 | C17 | 1.384914 |
| C16 | C18 | 1.384447 |
| C16 | H36 | 1.080924 |
| C17 | H37 | 1.081710 |
| C17 | C19 | 1.385986 |
| C18 | H38 | 1.081567 |
| C18 | C19 | 1.386849 |
| C20 | H39 | 1.077755 |
| C21 | H40 | 1.078549 |
| C22 | C23 | 1.386633 |
| C22 | C24 | 1.388599 |
| C23 | H41 | 1.081784 |
| C23 | C25 | 1.385838 |
| C24 | H42 | 1.081904 |
| C24 | C26 | 1.385897 |
| C25 | H43 | 1.081003 |
| C25 | C27 | 1.385329 |
| C26 | H44 | 1.080996 |
| C26 | C27 | 1.385891 |
Solvation input
| CPCM Dielectric | -0.03367220Eh |
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 | -2044.68944053 | Eh |
| Nuclear Repulsion | 2697.49360994 | Eh |
| Electronic Energy | -4742.18305047 | Eh |
| One Electron Energy | -8165.30616930 | Eh |
| Two Electron Energy | 3423.12311883 | Eh |
| Potential Energy | -4083.39810352 | Eh |
| Kinetic Energy | 2038.70866299 | Eh |
| Virial Ratio | 2.00293361 | |
| Dispersion correction | -0.024765910 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.89437 | -27.75703 | -0.86266 |
| y | 2.88966 | -1.26937 | 1.62029 |
| z | 8.70201 | -8.78333 | -0.08132 |
| μ [Debye] | 4.67037 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68944053 | Eh |
| Final Single Point Energy | -2044.71420644 | |
| CPCM Dielectric | -0.0336722 | Eh |
| Nuclear Repulsion | 2697.49360994 | Eh |
| Dispersion correction | -0.024765910 | Eh |
Report data
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