GENERAL INFO
| Title: | propiconazole_RS_CONF84_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206717 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.729329 |
| Cl2 | C21 | 1.728179 |
| O3 | C9 | 1.428988 |
| O3 | C8 | 1.397840 |
| O4 | C10 | 1.415945 |
| O4 | C8 | 1.387944 |
| N5 | C12 | 1.437331 |
| N5 | C20 | 1.335851 |
| N5 | N6 | 1.334577 |
| N6 | C22 | 1.307652 |
| N7 | C22 | 1.347694 |
| N7 | C20 | 1.309280 |
| C8 | C13 | 1.531975 |
| C8 | C12 | 1.531536 |
| C9 | C10 | 1.539229 |
| C9 | C11 | 1.516767 |
| C9 | H23 | 1.095766 |
| C10 | H25 | 1.094667 |
| C10 | H24 | 1.090628 |
| C11 | C14 | 1.523981 |
| C11 | H27 | 1.095373 |
| C11 | H26 | 1.094234 |
| C12 | H28 | 1.090240 |
| C12 | H29 | 1.088956 |
| C13 | C15 | 1.393540 |
| C13 | C16 | 1.393401 |
| C14 | C17 | 1.520896 |
| C14 | H30 | 1.094426 |
| C14 | H31 | 1.094117 |
| C15 | C18 | 1.388657 |
| C16 | C19 | 1.383005 |
| C16 | H32 | 1.081090 |
| C17 | H33 | 1.091729 |
| C17 | H35 | 1.091715 |
| C17 | H34 | 1.090746 |
| C18 | C21 | 1.381814 |
| C18 | H36 | 1.081098 |
| C19 | C21 | 1.383304 |
| C19 | H37 | 1.080716 |
| C20 | H38 | 1.078233 |
| C22 | H39 | 1.078478 |
Solvation input
| CPCM Dielectric | -0.02477951Eh |
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 | -1817.04240431 | Eh |
| Nuclear Repulsion | 2185.22287036 | Eh |
| Electronic Energy | -4002.26527468 | Eh |
| One Electron Energy | -6836.31893535 | Eh |
| Two Electron Energy | 2834.05366068 | Eh |
| Potential Energy | -3628.96367362 | Eh |
| Kinetic Energy | 1811.92126931 | Eh |
| Virial Ratio | 2.00282636 | |
| Dispersion correction | -0.022072993 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.91149 | 32.83102 | -1.08048 |
| y | -29.15991 | 26.68789 | -2.47202 |
| z | 10.94773 | -10.22919 | 0.71854 |
| μ [Debye] | 7.09641 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04240431 | Eh |
| Final Single Point Energy | -1817.0644773 | |
| CPCM Dielectric | -0.02477951 | Eh |
| Nuclear Repulsion | 2185.22287036 | Eh |
| Dispersion correction | -0.022072993 | Eh |
Report data
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