GENERAL INFO
| Title: | propiconazole_RS_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206726 |
| 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 | 1.729717 |
| Cl2 | C21 | 1.728433 |
| O3 | C9 | 1.430702 |
| O3 | C8 | 1.401327 |
| O4 | C10 | 1.415451 |
| O4 | C8 | 1.387228 |
| N5 | C12 | 1.437564 |
| N5 | C20 | 1.336021 |
| N5 | N6 | 1.335059 |
| N6 | C22 | 1.308022 |
| N7 | C22 | 1.348047 |
| N7 | C20 | 1.309628 |
| C8 | C12 | 1.532422 |
| C8 | C13 | 1.531606 |
| C9 | C10 | 1.530492 |
| C9 | C11 | 1.517061 |
| C9 | H23 | 1.094658 |
| C10 | H25 | 1.095670 |
| C10 | H24 | 1.089803 |
| C11 | C14 | 1.523364 |
| C11 | H26 | 1.095832 |
| C11 | H27 | 1.094802 |
| C12 | H28 | 1.090385 |
| C12 | H29 | 1.089102 |
| C13 | C15 | 1.393732 |
| C13 | C16 | 1.393701 |
| C14 | C17 | 1.520993 |
| C14 | H30 | 1.094636 |
| C14 | H31 | 1.092676 |
| C15 | C18 | 1.388917 |
| C16 | C19 | 1.382988 |
| C16 | H32 | 1.081115 |
| C17 | H33 | 1.092013 |
| C17 | H35 | 1.091917 |
| C17 | H34 | 1.091003 |
| C18 | C21 | 1.381996 |
| C18 | H36 | 1.081204 |
| C19 | C21 | 1.383572 |
| C19 | H37 | 1.081053 |
| C20 | H38 | 1.078666 |
| C22 | H39 | 1.079059 |
Solvation input
| CPCM Dielectric | -0.02475927Eh |
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 | -1817.04273845 | Eh |
| Nuclear Repulsion | 2190.22406099 | Eh |
| Electronic Energy | -4007.26679944 | Eh |
| One Electron Energy | -6846.40256159 | Eh |
| Two Electron Energy | 2839.13576215 | Eh |
| Potential Energy | -3628.95399725 | Eh |
| Kinetic Energy | 1811.91125880 | Eh |
| Virial Ratio | 2.00283208 | |
| Dispersion correction | -0.022190770 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.60018 | 34.56349 | -1.03669 |
| y | -28.33822 | 25.96245 | -2.37577 |
| z | 10.04322 | -8.92946 | 1.11376 |
| μ [Debye] | 7.17106 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04273845 | Eh |
| Final Single Point Energy | -1817.06492922 | |
| CPCM Dielectric | -0.02475927 | Eh |
| Nuclear Repulsion | 2190.22406099 | Eh |
| Dispersion correction | -0.022190770 | Eh |
Report data
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