GENERAL INFO
| Title: | propiconazole_RS_CONF296_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206772 |
| 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 | 1.732395 |
| Cl2 | C21 | 1.727414 |
| O3 | C9 | 1.422111 |
| O3 | C8 | 1.387549 |
| O4 | C10 | 1.418691 |
| O4 | C8 | 1.395116 |
| N5 | C12 | 1.436330 |
| N5 | C20 | 1.335111 |
| N5 | N6 | 1.333689 |
| N6 | C22 | 1.307731 |
| N7 | C22 | 1.348484 |
| N7 | C20 | 1.310315 |
| C8 | C13 | 1.531102 |
| C8 | C12 | 1.529527 |
| C9 | C10 | 1.538925 |
| C9 | C11 | 1.516799 |
| C9 | H23 | 1.096867 |
| C10 | H25 | 1.093537 |
| C10 | H24 | 1.091064 |
| C11 | C14 | 1.523585 |
| C11 | H26 | 1.095117 |
| C11 | H27 | 1.094220 |
| C12 | H29 | 1.089344 |
| C12 | H28 | 1.088675 |
| C13 | C15 | 1.394555 |
| C13 | C16 | 1.391680 |
| C14 | C17 | 1.521439 |
| C14 | H31 | 1.093505 |
| C14 | H30 | 1.091172 |
| C15 | C18 | 1.386951 |
| C16 | C19 | 1.384463 |
| C16 | H32 | 1.081052 |
| C17 | H34 | 1.092045 |
| C17 | H33 | 1.091998 |
| C17 | H35 | 1.090982 |
| C18 | C21 | 1.383782 |
| C18 | H36 | 1.081186 |
| C19 | C21 | 1.383246 |
| C19 | H37 | 1.080995 |
| C20 | H38 | 1.078833 |
| C22 | H39 | 1.079132 |
Solvation input
| CPCM Dielectric | -0.02460086Eh |
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 | -1817.04379109 | Eh |
| Nuclear Repulsion | 2178.43257745 | Eh |
| Electronic Energy | -3995.47636854 | Eh |
| One Electron Energy | -6822.23733565 | Eh |
| Two Electron Energy | 2826.76096711 | Eh |
| Potential Energy | -3628.95772076 | Eh |
| Kinetic Energy | 1811.91392967 | Eh |
| Virial Ratio | 2.00283118 | |
| Dispersion correction | -0.022639184 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.01700 | 37.24322 | 1.22622 |
| y | -10.77777 | 9.76190 | -1.01587 |
| z | 11.71633 | -11.02848 | 0.68785 |
| μ [Debye] | 4.40892 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04379109 | Eh |
| Final Single Point Energy | -1817.06643028 | |
| CPCM Dielectric | -0.02460086 | Eh |
| Nuclear Repulsion | 2178.43257745 | Eh |
| Dispersion correction | -0.022639184 | Eh |
Report data
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