GENERAL INFO
| Title: | difenoconazole_RR_CONF108_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438470 |
| 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 | 1.733882 |
| Cl2 | C27 | 1.732338 |
| O3 | C9 | 1.402237 |
| O3 | C10 | 1.431410 |
| O4 | C9 | 1.394567 |
| O4 | C12 | 1.414043 |
| O5 | C19 | 1.363918 |
| O5 | C22 | 1.372802 |
| N6 | C20 | 1.333660 |
| N6 | N7 | 1.336272 |
| N6 | C11 | 1.438210 |
| N7 | C21 | 1.306665 |
| N8 | C20 | 1.310439 |
| N8 | C21 | 1.347046 |
| C9 | C11 | 1.530652 |
| C9 | C13 | 1.528693 |
| C10 | H28 | 1.094460 |
| C10 | C14 | 1.510036 |
| C10 | C12 | 1.525316 |
| C11 | H30 | 1.087154 |
| C11 | H29 | 1.089511 |
| C12 | H31 | 1.088860 |
| C12 | H32 | 1.097383 |
| C13 | C16 | 1.391763 |
| C13 | C15 | 1.394427 |
| C14 | H33 | 1.090884 |
| C14 | H35 | 1.089791 |
| C14 | H34 | 1.090917 |
| C15 | C17 | 1.384577 |
| C16 | H36 | 1.080284 |
| C16 | C18 | 1.384673 |
| C17 | H37 | 1.081747 |
| C17 | C19 | 1.386546 |
| C18 | H38 | 1.081532 |
| C18 | C19 | 1.386605 |
| C20 | H39 | 1.078344 |
| C21 | H40 | 1.078881 |
| C22 | C23 | 1.389058 |
| C22 | C24 | 1.386739 |
| C23 | H41 | 1.082785 |
| C23 | C25 | 1.385558 |
| C24 | C26 | 1.386357 |
| C24 | H42 | 1.082353 |
| C25 | H43 | 1.081438 |
| C25 | C27 | 1.387058 |
| C26 | H44 | 1.081649 |
| C26 | C27 | 1.385817 |
Solvation input
| CPCM Dielectric | -0.03574415Eh |
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 | -2044.68942273 | Eh |
| Nuclear Repulsion | 2699.98889744 | Eh |
| Electronic Energy | -4744.67832017 | Eh |
| One Electron Energy | -8170.34848627 | Eh |
| Two Electron Energy | 3425.67016610 | Eh |
| Potential Energy | -4083.38028955 | Eh |
| Kinetic Energy | 2038.69086682 | Eh |
| Virial Ratio | 2.00294236 | |
| Dispersion correction | -0.024255547 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.60178 | -19.31731 | -1.71553 |
| y | -2.57813 | 1.52245 | -1.05568 |
| z | 12.51853 | -11.58059 | 0.93794 |
| μ [Debye] | 5.64785 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68942273 | Eh |
| Final Single Point Energy | -2044.71367828 | |
| CPCM Dielectric | -0.03574415 | Eh |
| Nuclear Repulsion | 2699.98889744 | Eh |
| Dispersion correction | -0.024255547 | Eh |
Report data
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