GENERAL INFO
| Title: | difenoconazole_RS_CONF51_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438288 |
| 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 | 1.733106 |
| Cl2 | C27 | 1.732009 |
| O3 | C10 | 1.425010 |
| O3 | C9 | 1.392990 |
| O4 | C12 | 1.419488 |
| O4 | C9 | 1.402980 |
| O5 | C19 | 1.360189 |
| O5 | C22 | 1.366241 |
| N6 | C11 | 1.439697 |
| N6 | N7 | 1.334921 |
| N6 | C20 | 1.336373 |
| N7 | C21 | 1.307487 |
| N8 | C21 | 1.348312 |
| N8 | C20 | 1.310721 |
| C9 | C11 | 1.535785 |
| C9 | C13 | 1.526740 |
| C10 | C12 | 1.523903 |
| C10 | H28 | 1.097272 |
| C10 | C14 | 1.506840 |
| C11 | H30 | 1.090383 |
| C11 | H29 | 1.086870 |
| C12 | H31 | 1.095033 |
| C12 | H32 | 1.091376 |
| C13 | C16 | 1.391841 |
| C13 | C15 | 1.392189 |
| C14 | H35 | 1.090226 |
| C14 | H33 | 1.090408 |
| C14 | H34 | 1.090958 |
| C15 | C17 | 1.386616 |
| C16 | C18 | 1.381981 |
| C16 | H36 | 1.080894 |
| C17 | H37 | 1.082047 |
| C17 | C19 | 1.387251 |
| C18 | C19 | 1.385777 |
| C18 | H38 | 1.082082 |
| C20 | H39 | 1.078590 |
| C21 | H40 | 1.079085 |
| C22 | C23 | 1.388673 |
| C22 | C24 | 1.387065 |
| C23 | H41 | 1.082532 |
| C23 | C25 | 1.385815 |
| C24 | C26 | 1.385438 |
| C24 | H42 | 1.082395 |
| C25 | H43 | 1.081436 |
| C25 | C27 | 1.386247 |
| C26 | H44 | 1.081519 |
| C26 | C27 | 1.385704 |
Solvation input
| CPCM Dielectric | -0.02936160Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2044.69810547 | Eh |
| Nuclear Repulsion | 2756.50325457 | Eh |
| Electronic Energy | -4801.20136004 | Eh |
| One Electron Energy | -8284.18182887 | Eh |
| Two Electron Energy | 3482.98046883 | Eh |
| Potential Energy | -4083.39543681 | Eh |
| Kinetic Energy | 2038.69733134 | Eh |
| Virial Ratio | 2.00294344 | |
| Dispersion correction | -0.024953742 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.65231 | -30.96551 | 1.68680 |
| y | 1.87043 | -0.09795 | 1.77248 |
| z | -11.89277 | 11.19648 | -0.69629 |
| μ [Debye] | 6.46626 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69810547 | Eh |
| Final Single Point Energy | -2044.72305921 | |
| CPCM Dielectric | -0.0293616 | Eh |
| Nuclear Repulsion | 2756.50325457 | Eh |
| Dispersion correction | -0.024953742 | Eh |
Report data
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