GENERAL INFO
| Title: | propiconazole_RS_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206846 |
| 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 | 1.732673 |
| Cl2 | C21 | 1.728948 |
| O3 | C9 | 1.429923 |
| O3 | C8 | 1.396880 |
| O4 | C10 | 1.415352 |
| O4 | C8 | 1.390923 |
| N5 | C12 | 1.439034 |
| N5 | C20 | 1.336630 |
| N5 | N6 | 1.335131 |
| N6 | C22 | 1.307756 |
| N7 | C22 | 1.348336 |
| N7 | C20 | 1.310699 |
| C8 | C12 | 1.532911 |
| C8 | C13 | 1.529397 |
| C9 | C10 | 1.535050 |
| C9 | C11 | 1.515627 |
| C9 | H23 | 1.095399 |
| C10 | H25 | 1.094685 |
| C10 | H24 | 1.090330 |
| C11 | C14 | 1.523374 |
| C11 | H26 | 1.095792 |
| C11 | H27 | 1.094765 |
| C12 | H29 | 1.090122 |
| C12 | H28 | 1.087465 |
| C13 | C15 | 1.393116 |
| C13 | C16 | 1.391217 |
| C14 | C17 | 1.521169 |
| C14 | H30 | 1.094549 |
| C14 | H31 | 1.092942 |
| C15 | C18 | 1.386230 |
| C16 | C19 | 1.384758 |
| C16 | H32 | 1.080637 |
| C17 | H33 | 1.092000 |
| C17 | H34 | 1.091951 |
| C17 | H35 | 1.090850 |
| C18 | C21 | 1.383921 |
| C18 | H36 | 1.081218 |
| C19 | C21 | 1.382514 |
| C19 | H37 | 1.081179 |
| C20 | H38 | 1.078626 |
| C22 | H39 | 1.079079 |
Solvation input
| CPCM Dielectric | -0.02340755Eh |
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 | -1817.04465728 | Eh |
| Nuclear Repulsion | 2187.58988991 | Eh |
| Electronic Energy | -4004.63454719 | Eh |
| One Electron Energy | -6840.82692429 | Eh |
| Two Electron Energy | 2836.19237710 | Eh |
| Potential Energy | -3628.95121866 | Eh |
| Kinetic Energy | 1811.90656138 | Eh |
| Virial Ratio | 2.00283574 | |
| Dispersion correction | -0.022336487 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.04443 | 37.13617 | -0.90827 |
| y | -23.56297 | 21.84428 | -1.71869 |
| z | 10.75803 | -9.16393 | 1.59410 |
| μ [Debye] | 6.38998 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04465728 | Eh |
| Final Single Point Energy | -1817.06699377 | |
| CPCM Dielectric | -0.02340755 | Eh |
| Nuclear Repulsion | 2187.58988991 | Eh |
| Dispersion correction | -0.022336487 | Eh |
Report data
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