GENERAL INFO
| Title: | propiconazole_RR_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434835 |
| 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 | 1.733897 |
| Cl2 | C21 | 1.727808 |
| O3 | C9 | 1.424814 |
| O3 | C8 | 1.393450 |
| O4 | C8 | 1.399434 |
| O4 | C10 | 1.418568 |
| N5 | C12 | 1.438425 |
| N5 | C20 | 1.336187 |
| N5 | N6 | 1.335300 |
| N6 | C22 | 1.307835 |
| N7 | C20 | 1.310624 |
| N7 | C22 | 1.348778 |
| C8 | C13 | 1.528135 |
| C8 | C12 | 1.535549 |
| C9 | C11 | 1.521326 |
| C9 | H23 | 1.092422 |
| C9 | C10 | 1.522068 |
| C10 | H25 | 1.094291 |
| C10 | H24 | 1.091337 |
| C11 | C14 | 1.522800 |
| C11 | H27 | 1.094919 |
| C11 | H26 | 1.095359 |
| C12 | H28 | 1.088738 |
| C12 | H29 | 1.088444 |
| C13 | C15 | 1.393924 |
| C13 | C16 | 1.391929 |
| C14 | H30 | 1.094527 |
| C14 | C17 | 1.521029 |
| C14 | H31 | 1.091903 |
| C15 | C18 | 1.387023 |
| C16 | C19 | 1.384193 |
| C16 | H32 | 1.080386 |
| C17 | H35 | 1.092200 |
| C17 | H34 | 1.092088 |
| C17 | H33 | 1.090972 |
| C18 | H36 | 1.081184 |
| C18 | C21 | 1.383272 |
| C19 | H37 | 1.081118 |
| C19 | C21 | 1.383219 |
| C20 | H38 | 1.078492 |
| C22 | H39 | 1.079108 |
Solvation input
| CPCM Dielectric | -0.02301253Eh |
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 | -1817.04425806 | Eh |
| Nuclear Repulsion | 2201.26019162 | Eh |
| Electronic Energy | -4018.30444968 | Eh |
| One Electron Energy | -6867.72563717 | Eh |
| Two Electron Energy | 2849.42118749 | Eh |
| Potential Energy | -3628.95086797 | Eh |
| Kinetic Energy | 1811.90660990 | Eh |
| Virial Ratio | 2.00283549 | |
| Dispersion correction | -0.023474913 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.06764 | 18.03081 | -1.03683 |
| y | 16.51347 | -17.33373 | -0.82026 |
| z | -8.77628 | 8.20566 | -0.57062 |
| μ [Debye] | 3.66004 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04425806 | Eh |
| Final Single Point Energy | -1817.06773298 | |
| CPCM Dielectric | -0.02301253 | Eh |
| Nuclear Repulsion | 2201.26019162 | Eh |
| Dispersion correction | -0.023474913 | Eh |
Report data
This HTML file
