GENERAL INFO
| Title: | propiconazole_RS_CONF108_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206847 |
| 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 | 1.728696 |
| Cl2 | C21 | 1.728057 |
| O3 | C9 | 1.428619 |
| O3 | C8 | 1.394682 |
| O4 | C10 | 1.417443 |
| O4 | C8 | 1.395775 |
| N5 | C12 | 1.437592 |
| N5 | C20 | 1.335340 |
| N5 | N6 | 1.334516 |
| N6 | C22 | 1.307894 |
| N7 | C22 | 1.347828 |
| N7 | C20 | 1.310201 |
| C8 | C12 | 1.532653 |
| C8 | C13 | 1.531038 |
| C9 | C10 | 1.524016 |
| C9 | C11 | 1.519894 |
| C9 | H23 | 1.094119 |
| C10 | H25 | 1.095546 |
| C10 | H24 | 1.089440 |
| C11 | C14 | 1.524092 |
| C11 | H27 | 1.096093 |
| C11 | H26 | 1.094520 |
| C12 | H29 | 1.090298 |
| C12 | H28 | 1.088916 |
| C13 | C16 | 1.393675 |
| C13 | C15 | 1.393165 |
| C14 | C17 | 1.520589 |
| C14 | H30 | 1.094605 |
| C14 | H31 | 1.094355 |
| C15 | C18 | 1.389408 |
| C16 | C19 | 1.382414 |
| C16 | H32 | 1.081318 |
| C17 | H35 | 1.091816 |
| C17 | H34 | 1.091744 |
| C17 | H33 | 1.090848 |
| C18 | C21 | 1.381390 |
| C18 | H36 | 1.081270 |
| C19 | C21 | 1.383738 |
| C19 | H37 | 1.080717 |
| C20 | H38 | 1.078536 |
| C22 | H39 | 1.078747 |
Solvation input
| CPCM Dielectric | -0.02502105Eh |
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 | -1817.04171001 | Eh |
| Nuclear Repulsion | 2190.16840037 | Eh |
| Electronic Energy | -4007.21011038 | Eh |
| One Electron Energy | -6846.28217221 | Eh |
| Two Electron Energy | 2839.07206183 | Eh |
| Potential Energy | -3628.96392065 | Eh |
| Kinetic Energy | 1811.92221064 | Eh |
| Virial Ratio | 2.00282545 | |
| Dispersion correction | -0.022239759 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.90624 | 35.06865 | -0.83759 |
| y | -19.85866 | 18.03705 | -1.82161 |
| z | 21.19321 | -19.02782 | 2.16539 |
| μ [Debye] | 7.50099 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04171001 | Eh |
| Final Single Point Energy | -1817.06394977 | |
| CPCM Dielectric | -0.02502105 | Eh |
| Nuclear Repulsion | 2190.16840037 | Eh |
| Dispersion correction | -0.022239759 | Eh |
Report data
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