GENERAL INFO
| Title: | propiconazole_RS_CONF73_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206725 |
| 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 | 1.730917 |
| Cl2 | C21 | 1.728263 |
| O3 | C9 | 1.429400 |
| O3 | C8 | 1.399510 |
| O4 | C10 | 1.414462 |
| O4 | C8 | 1.386950 |
| N5 | C12 | 1.437884 |
| N5 | C20 | 1.335863 |
| N5 | N6 | 1.335173 |
| N6 | C22 | 1.307702 |
| N7 | C22 | 1.348160 |
| N7 | C20 | 1.309760 |
| C8 | C12 | 1.532318 |
| C8 | C13 | 1.531478 |
| C9 | C10 | 1.532365 |
| C9 | C11 | 1.516585 |
| C9 | H23 | 1.094825 |
| C10 | H25 | 1.095341 |
| C10 | H24 | 1.089928 |
| C11 | C14 | 1.523564 |
| C11 | H26 | 1.095912 |
| C11 | H27 | 1.094793 |
| C12 | H28 | 1.090506 |
| C12 | H29 | 1.089046 |
| C13 | C16 | 1.393812 |
| C13 | C15 | 1.393200 |
| C14 | C17 | 1.520883 |
| C14 | H30 | 1.094616 |
| C14 | H31 | 1.092580 |
| C15 | C18 | 1.388827 |
| C16 | C19 | 1.382779 |
| C16 | H32 | 1.081195 |
| C17 | H34 | 1.091976 |
| C17 | H33 | 1.091856 |
| C17 | H35 | 1.091002 |
| C18 | C21 | 1.381772 |
| C18 | H36 | 1.081138 |
| C19 | C21 | 1.383739 |
| C19 | H37 | 1.081026 |
| C20 | H38 | 1.078634 |
| C22 | H39 | 1.079070 |
Solvation input
| CPCM Dielectric | -0.02454864Eh |
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 | -1817.04250598 | Eh |
| Nuclear Repulsion | 2190.45578281 | Eh |
| Electronic Energy | -4007.49828879 | Eh |
| One Electron Energy | -6846.86467918 | Eh |
| Two Electron Energy | 2839.36639040 | Eh |
| Potential Energy | -3628.95896615 | Eh |
| Kinetic Energy | 1811.91646017 | Eh |
| Virial Ratio | 2.00282907 | |
| Dispersion correction | -0.022232412 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.18095 | 34.12197 | -1.05898 |
| y | -28.92864 | 26.56666 | -2.36198 |
| z | 10.24636 | -9.11278 | 1.13358 |
| μ [Debye] | 7.18272 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04250598 | Eh |
| Final Single Point Energy | -1817.06473839 | |
| CPCM Dielectric | -0.02454864 | Eh |
| Nuclear Repulsion | 2190.45578281 | Eh |
| Dispersion correction | -0.022232412 | Eh |
Report data
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