GENERAL INFO
| Title: | propiconazole_RR_CONF28_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434824 |
| 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 | 1.734652 |
| Cl2 | C21 | 1.728253 |
| O3 | C8 | 1.395557 |
| O3 | C9 | 1.426004 |
| O4 | C8 | 1.401028 |
| O4 | C10 | 1.419940 |
| N5 | N6 | 1.333685 |
| N5 | C20 | 1.335457 |
| N5 | C12 | 1.438742 |
| N6 | C22 | 1.308381 |
| N7 | C20 | 1.310082 |
| N7 | C22 | 1.347274 |
| C8 | C12 | 1.539828 |
| C8 | C13 | 1.529201 |
| C9 | C11 | 1.520851 |
| C9 | H23 | 1.092380 |
| C9 | C10 | 1.519910 |
| C10 | H25 | 1.094516 |
| C10 | H24 | 1.090936 |
| C11 | H27 | 1.095097 |
| C11 | C14 | 1.522275 |
| C11 | H26 | 1.095027 |
| C12 | H29 | 1.090307 |
| C12 | H28 | 1.087823 |
| C13 | C15 | 1.393057 |
| C13 | C16 | 1.391904 |
| C14 | H31 | 1.092101 |
| C14 | H30 | 1.094509 |
| C14 | C17 | 1.520555 |
| C15 | C18 | 1.386878 |
| C16 | C19 | 1.384110 |
| C16 | H32 | 1.079999 |
| C17 | H34 | 1.092065 |
| C17 | H33 | 1.091867 |
| C17 | H35 | 1.090956 |
| C18 | C21 | 1.383015 |
| C18 | H36 | 1.081148 |
| C19 | H37 | 1.081079 |
| C19 | C21 | 1.383157 |
| C20 | H38 | 1.079189 |
| C22 | H39 | 1.079058 |
Solvation input
| CPCM Dielectric | -0.02509177Eh |
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 | -1817.04226740 | Eh |
| Nuclear Repulsion | 2239.64821257 | Eh |
| Electronic Energy | -4056.69047997 | Eh |
| One Electron Energy | -6945.06175874 | Eh |
| Two Electron Energy | 2888.37127877 | Eh |
| Potential Energy | -3628.95708471 | Eh |
| Kinetic Energy | 1811.91481731 | Eh |
| Virial Ratio | 2.00282985 | |
| Dispersion correction | -0.024298541 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.47864 | 23.29978 | -2.17887 |
| y | 9.23522 | -8.77646 | 0.45876 |
| z | -10.67058 | 10.37177 | -0.29880 |
| μ [Debye] | 5.71040 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.0422674 | Eh |
| Final Single Point Energy | -1817.06656594 | |
| CPCM Dielectric | -0.02509177 | Eh |
| Nuclear Repulsion | 2239.64821257 | Eh |
| Dispersion correction | -0.024298541 | Eh |
Report data
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