GENERAL INFO
| Title: | propiconazole_RR_CONF73_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207237 |
| 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 | 1.732926 |
| Cl2 | C21 | 1.727663 |
| O3 | C9 | 1.424514 |
| O3 | C8 | 1.395229 |
| O4 | C10 | 1.418408 |
| O4 | C8 | 1.397999 |
| N5 | C12 | 1.438544 |
| N5 | C20 | 1.336619 |
| N5 | N6 | 1.334530 |
| N6 | C22 | 1.307729 |
| N7 | C22 | 1.348061 |
| N7 | C20 | 1.309754 |
| C8 | C12 | 1.540392 |
| C8 | C13 | 1.526701 |
| C9 | C11 | 1.521794 |
| C9 | C10 | 1.520439 |
| C9 | H23 | 1.092814 |
| C10 | H25 | 1.094690 |
| C10 | H24 | 1.090675 |
| C11 | C14 | 1.524470 |
| C11 | H27 | 1.095380 |
| C11 | H26 | 1.093894 |
| C12 | H29 | 1.089920 |
| C12 | H28 | 1.089088 |
| C13 | C15 | 1.393588 |
| C13 | C16 | 1.392285 |
| C14 | C17 | 1.520822 |
| C14 | H31 | 1.094278 |
| C14 | H30 | 1.094198 |
| C15 | C18 | 1.387431 |
| C16 | C19 | 1.383978 |
| C16 | H32 | 1.080397 |
| C17 | H35 | 1.091797 |
| C17 | H34 | 1.091714 |
| C17 | H33 | 1.090851 |
| C18 | C21 | 1.383153 |
| C18 | H36 | 1.081276 |
| C19 | C21 | 1.383302 |
| C19 | H37 | 1.081044 |
| C20 | H38 | 1.079225 |
| C22 | H39 | 1.079081 |
Solvation input
| CPCM Dielectric | -0.02461860Eh |
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 | -1817.04230143 | Eh |
| Nuclear Repulsion | 2195.76419959 | Eh |
| Electronic Energy | -4012.80650102 | Eh |
| One Electron Energy | -6857.07632733 | Eh |
| Two Electron Energy | 2844.26982631 | Eh |
| Potential Energy | -3628.95370317 | Eh |
| Kinetic Energy | 1811.91140174 | Eh |
| Virial Ratio | 2.00283176 | |
| Dispersion correction | -0.022678028 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.20237 | 28.09723 | -2.10514 |
| y | 13.09591 | -12.90836 | 0.18755 |
| z | -13.95769 | 13.97971 | 0.02202 |
| μ [Debye] | 5.37232 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04230143 | Eh |
| Final Single Point Energy | -1817.06497945 | |
| CPCM Dielectric | -0.0246186 | Eh |
| Nuclear Repulsion | 2195.76419959 | Eh |
| Dispersion correction | -0.022678028 | Eh |
Report data
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