GENERAL INFO
| Title: | propiconazole_RS_CONF75_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434590 |
| 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 | 1.732512 |
| Cl2 | C21 | 1.727643 |
| O3 | C9 | 1.423837 |
| O3 | C8 | 1.390512 |
| O4 | C8 | 1.402367 |
| O4 | C10 | 1.417656 |
| N5 | N6 | 1.335116 |
| N5 | C20 | 1.336312 |
| N5 | C12 | 1.437654 |
| N6 | C22 | 1.308207 |
| N7 | C20 | 1.310510 |
| N7 | C22 | 1.348798 |
| C8 | C12 | 1.538032 |
| C8 | C13 | 1.525508 |
| C9 | H23 | 1.098801 |
| C9 | C11 | 1.511523 |
| C9 | C10 | 1.517797 |
| C10 | H24 | 1.096529 |
| C10 | H25 | 1.090368 |
| C11 | H26 | 1.094637 |
| C11 | C14 | 1.523684 |
| C11 | H27 | 1.094919 |
| C12 | H28 | 1.089407 |
| C12 | H29 | 1.088617 |
| C13 | C16 | 1.391135 |
| C13 | C15 | 1.394289 |
| C14 | H30 | 1.094400 |
| C14 | H31 | 1.093206 |
| C14 | C17 | 1.520872 |
| C15 | C18 | 1.386627 |
| C16 | C19 | 1.384806 |
| C16 | H32 | 1.080894 |
| C17 | H34 | 1.090832 |
| C17 | H33 | 1.092088 |
| C17 | H35 | 1.092138 |
| C18 | H36 | 1.081311 |
| C18 | C21 | 1.383950 |
| C19 | H37 | 1.081118 |
| C19 | C21 | 1.383053 |
| C20 | H38 | 1.078866 |
| C22 | H39 | 1.079110 |
Solvation input
| CPCM Dielectric | -0.02265315Eh |
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 | -1817.04554737 | Eh |
| Nuclear Repulsion | 2157.56555310 | Eh |
| Electronic Energy | -3974.61110046 | Eh |
| One Electron Energy | -6780.52366999 | Eh |
| Two Electron Energy | 2805.91256953 | Eh |
| Potential Energy | -3628.95256911 | Eh |
| Kinetic Energy | 1811.90702174 | Eh |
| Virial Ratio | 2.00283598 | |
| Dispersion correction | -0.021794043 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.33038 | 38.88395 | 0.55357 |
| y | -20.58438 | 19.42434 | -1.16004 |
| z | 1.76574 | -1.37343 | 0.39231 |
| μ [Debye] | 3.41589 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04554737 | Eh |
| Final Single Point Energy | -1817.06734141 | |
| CPCM Dielectric | -0.02265315 | Eh |
| Nuclear Repulsion | 2157.5655531 | Eh |
| Dispersion correction | -0.021794043 | Eh |
Report data
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