GENERAL INFO
| Title: | propiconazole_RR_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207239 |
| 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 | 1.730964 |
| Cl2 | C21 | 1.728226 |
| O3 | C9 | 1.427098 |
| O3 | C8 | 1.393625 |
| O4 | C10 | 1.417832 |
| O4 | C8 | 1.395644 |
| N5 | C12 | 1.439648 |
| N5 | C20 | 1.335855 |
| N5 | N6 | 1.334549 |
| N6 | C22 | 1.307260 |
| N7 | C22 | 1.348203 |
| N7 | C20 | 1.311029 |
| C8 | C12 | 1.532460 |
| C8 | C13 | 1.529365 |
| C9 | C10 | 1.533823 |
| C9 | C11 | 1.516393 |
| C9 | H23 | 1.095035 |
| C10 | H24 | 1.096936 |
| C10 | H25 | 1.089071 |
| C11 | C14 | 1.524682 |
| C11 | H27 | 1.095402 |
| C11 | H26 | 1.093673 |
| C12 | H29 | 1.090401 |
| C12 | H28 | 1.087624 |
| C13 | C15 | 1.392678 |
| C13 | C16 | 1.391646 |
| C14 | C17 | 1.520518 |
| C14 | H30 | 1.094727 |
| C14 | H31 | 1.094226 |
| C15 | C18 | 1.386839 |
| C16 | C19 | 1.384015 |
| C16 | H32 | 1.081102 |
| C17 | H33 | 1.091750 |
| C17 | H35 | 1.091590 |
| C17 | H34 | 1.090774 |
| C18 | C21 | 1.383395 |
| C18 | H36 | 1.081225 |
| C19 | C21 | 1.382910 |
| C19 | H37 | 1.081027 |
| C20 | H38 | 1.078704 |
| C22 | H39 | 1.078990 |
Solvation input
| CPCM Dielectric | -0.02373624Eh |
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 | -1817.04403849 | Eh |
| Nuclear Repulsion | 2202.40183609 | Eh |
| Electronic Energy | -4019.44587458 | Eh |
| One Electron Energy | -6870.52938894 | Eh |
| Two Electron Energy | 2851.08351437 | Eh |
| Potential Energy | -3628.95847750 | Eh |
| Kinetic Energy | 1811.91443901 | Eh |
| Virial Ratio | 2.00283104 | |
| Dispersion correction | -0.022882718 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.65043 | 29.37251 | -2.27792 |
| y | 11.63789 | -11.03535 | 0.60254 |
| z | -13.17017 | 12.19462 | -0.97555 |
| μ [Debye] | 6.48218 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04403849 | Eh |
| Final Single Point Energy | -1817.06692121 | |
| CPCM Dielectric | -0.02373624 | Eh |
| Nuclear Repulsion | 2202.40183609 | Eh |
| Dispersion correction | -0.022882718 | Eh |
Report data
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