GENERAL INFO
| Title: | propiconazole_RR_CONF82_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207230 |
| 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 | 1.733291 |
| Cl2 | C21 | 1.727887 |
| O3 | C9 | 1.423764 |
| O3 | C8 | 1.393707 |
| O4 | C10 | 1.418480 |
| O4 | C8 | 1.398916 |
| N5 | C12 | 1.438351 |
| N5 | C20 | 1.336183 |
| N5 | N6 | 1.335638 |
| N6 | C22 | 1.308237 |
| N7 | C22 | 1.348695 |
| N7 | C20 | 1.310755 |
| C8 | C12 | 1.537169 |
| C8 | C13 | 1.526634 |
| C9 | C11 | 1.522830 |
| C9 | C10 | 1.521706 |
| C9 | H23 | 1.091594 |
| C10 | H25 | 1.094232 |
| C10 | H24 | 1.091221 |
| C11 | C14 | 1.528046 |
| C11 | H27 | 1.094616 |
| C11 | H26 | 1.093942 |
| C12 | H28 | 1.088864 |
| C12 | H29 | 1.088762 |
| C13 | C15 | 1.394214 |
| C13 | C16 | 1.391896 |
| C14 | C17 | 1.522912 |
| C14 | H31 | 1.094661 |
| C14 | H30 | 1.092306 |
| C15 | C18 | 1.387047 |
| C16 | C19 | 1.384508 |
| C16 | H32 | 1.080429 |
| C17 | H35 | 1.091896 |
| C17 | H33 | 1.091166 |
| C17 | H34 | 1.090888 |
| C18 | C21 | 1.383315 |
| C18 | H36 | 1.081143 |
| C19 | C21 | 1.383153 |
| C19 | H37 | 1.081048 |
| C20 | H38 | 1.078546 |
| C22 | H39 | 1.079089 |
Solvation input
| CPCM Dielectric | -0.02291688Eh |
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 | -1817.04269477 | Eh |
| Nuclear Repulsion | 2171.80461327 | Eh |
| Electronic Energy | -3988.84730804 | Eh |
| One Electron Energy | -6808.84543991 | Eh |
| Two Electron Energy | 2819.99813187 | Eh |
| Potential Energy | -3628.94368459 | Eh |
| Kinetic Energy | 1811.90098981 | Eh |
| Virial Ratio | 2.00283774 | |
| Dispersion correction | -0.022292066 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.41367 | 24.43633 | -0.97734 |
| y | 23.43252 | -24.30556 | -0.87305 |
| z | -8.89261 | 8.39099 | -0.50162 |
| μ [Debye] | 3.56671 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04269477 | Eh |
| Final Single Point Energy | -1817.06498684 | |
| CPCM Dielectric | -0.02291688 | Eh |
| Nuclear Repulsion | 2171.80461327 | Eh |
| Dispersion correction | -0.022292066 | Eh |
Report data
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