GENERAL INFO
| Title: | difenoconazole_RR_CONF22_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438464 |
| 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 | 1.732930 |
| Cl2 | C27 | 1.732541 |
| O3 | C10 | 1.428045 |
| O3 | C9 | 1.395866 |
| O4 | C12 | 1.419458 |
| O4 | C9 | 1.398404 |
| O5 | C19 | 1.369430 |
| O5 | C22 | 1.370528 |
| N6 | C11 | 1.439199 |
| N6 | N7 | 1.336379 |
| N6 | C20 | 1.335188 |
| N7 | C21 | 1.307455 |
| N8 | C20 | 1.309837 |
| N8 | C21 | 1.347446 |
| C9 | C11 | 1.535914 |
| C9 | C13 | 1.528131 |
| C10 | C12 | 1.538271 |
| C10 | H28 | 1.091656 |
| C10 | C14 | 1.512805 |
| C11 | H30 | 1.088333 |
| C11 | H29 | 1.089106 |
| C12 | H31 | 1.088880 |
| C12 | H32 | 1.095152 |
| C13 | C16 | 1.393166 |
| C13 | C15 | 1.392146 |
| C14 | H35 | 1.091097 |
| C14 | H33 | 1.090601 |
| C14 | H34 | 1.089483 |
| C15 | C17 | 1.386399 |
| C16 | H36 | 1.080346 |
| C16 | C18 | 1.381913 |
| C17 | C19 | 1.382747 |
| C17 | H37 | 1.081688 |
| C18 | H38 | 1.081992 |
| C18 | C19 | 1.385770 |
| C20 | H39 | 1.079004 |
| C21 | H40 | 1.078663 |
| C22 | C24 | 1.389151 |
| C22 | C23 | 1.387469 |
| C23 | H41 | 1.082015 |
| C23 | C25 | 1.385048 |
| C24 | C26 | 1.386239 |
| C24 | H42 | 1.082647 |
| C25 | H43 | 1.081122 |
| C25 | C27 | 1.385937 |
| C26 | H44 | 1.081251 |
| C26 | C27 | 1.385373 |
Solvation input
| CPCM Dielectric | -0.03184843Eh |
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 | -2044.68506136 | Eh |
| Nuclear Repulsion | 2828.96609669 | Eh |
| Electronic Energy | -4873.65115805 | Eh |
| One Electron Energy | -8428.83449014 | Eh |
| Two Electron Energy | 3555.18333209 | Eh |
| Potential Energy | -4083.39856573 | Eh |
| Kinetic Energy | 2038.71350437 | Eh |
| Virial Ratio | 2.00292908 | |
| Dispersion correction | -0.027820797 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.18889 | -21.70298 | 1.48591 |
| y | -7.23549 | 5.59891 | -1.63658 |
| z | -8.81690 | 8.27750 | -0.53940 |
| μ [Debye] | 5.78351 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68506136 | Eh |
| Final Single Point Energy | -2044.71288216 | |
| CPCM Dielectric | -0.03184843 | Eh |
| Nuclear Repulsion | 2828.96609669 | Eh |
| Dispersion correction | -0.027820797 | Eh |
Report data
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