GENERAL INFO
| Title: | propiconazole_RS_CONF54_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434597 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732566 |
| Cl2 | C21 | 1.728814 |
| O3 | C9 | 1.431345 |
| O3 | C8 | 1.397953 |
| O4 | C8 | 1.390538 |
| O4 | C10 | 1.415632 |
| N5 | C20 | 1.336603 |
| N5 | C12 | 1.439198 |
| N5 | N6 | 1.335161 |
| N6 | C22 | 1.307666 |
| N7 | C20 | 1.310767 |
| N7 | C22 | 1.348320 |
| C8 | C13 | 1.529466 |
| C8 | C12 | 1.532817 |
| C9 | H23 | 1.094144 |
| C9 | C11 | 1.519248 |
| C9 | C10 | 1.535485 |
| C10 | H25 | 1.094827 |
| C10 | H24 | 1.090185 |
| C11 | H26 | 1.094413 |
| C11 | C14 | 1.526854 |
| C11 | H27 | 1.094632 |
| C12 | H29 | 1.090190 |
| C12 | H28 | 1.087391 |
| C13 | C16 | 1.391038 |
| C13 | C15 | 1.393138 |
| C14 | C17 | 1.522832 |
| C14 | H30 | 1.092453 |
| C14 | H31 | 1.094521 |
| C15 | C18 | 1.386088 |
| C16 | C19 | 1.384672 |
| C16 | H32 | 1.080646 |
| C17 | H33 | 1.090855 |
| C17 | H35 | 1.091066 |
| C17 | H34 | 1.091775 |
| C18 | H36 | 1.081169 |
| C18 | C21 | 1.383985 |
| C19 | C21 | 1.382432 |
| C19 | H37 | 1.081061 |
| C20 | H38 | 1.078564 |
| C22 | H39 | 1.079050 |
Solvation input
| CPCM Dielectric | -0.02369342Eh |
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 | -1817.04297443 | Eh |
| Nuclear Repulsion | 2187.78482646 | Eh |
| Electronic Energy | -4004.82780089 | Eh |
| One Electron Energy | -6841.20721014 | Eh |
| Two Electron Energy | 2836.37940926 | Eh |
| Potential Energy | -3628.94701392 | Eh |
| Kinetic Energy | 1811.90403949 | Eh |
| Virial Ratio | 2.00283621 | |
| Dispersion correction | -0.022449353 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.21503 | 33.02748 | -1.18755 |
| y | -25.41404 | 23.62181 | -1.79222 |
| z | 11.35206 | -9.92887 | 1.42319 |
| μ [Debye] | 6.55360 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04297443 | Eh |
| Final Single Point Energy | -1817.06542378 | |
| CPCM Dielectric | -0.02369342 | Eh |
| Nuclear Repulsion | 2187.78482646 | Eh |
| Dispersion correction | -0.022449353 | Eh |
Report data
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