GENERAL INFO
| Title: | propiconazole_RR_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207304 |
| 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 | 1.728720 |
| Cl2 | C21 | 1.728147 |
| O3 | C9 | 1.429799 |
| O3 | C8 | 1.392054 |
| O4 | C10 | 1.415844 |
| O4 | C8 | 1.397971 |
| N5 | C12 | 1.436921 |
| N5 | C20 | 1.335594 |
| N5 | N6 | 1.335025 |
| N6 | C22 | 1.307718 |
| N7 | C22 | 1.347779 |
| N7 | C20 | 1.309380 |
| C8 | C12 | 1.533273 |
| C8 | C13 | 1.531897 |
| C9 | C10 | 1.533008 |
| C9 | C11 | 1.515673 |
| C9 | H23 | 1.094689 |
| C10 | H24 | 1.096554 |
| C10 | H25 | 1.089203 |
| C11 | C14 | 1.522943 |
| C11 | H27 | 1.095539 |
| C11 | H26 | 1.094999 |
| C12 | H28 | 1.090351 |
| C12 | H29 | 1.089327 |
| C13 | C16 | 1.393737 |
| C13 | C15 | 1.393737 |
| C14 | C17 | 1.520384 |
| C14 | H30 | 1.094043 |
| C14 | H31 | 1.091804 |
| C15 | C18 | 1.388584 |
| C16 | C19 | 1.383089 |
| C16 | H32 | 1.081272 |
| C17 | H33 | 1.091774 |
| C17 | H34 | 1.091647 |
| C17 | H35 | 1.090749 |
| C18 | C21 | 1.382093 |
| C18 | H36 | 1.081111 |
| C19 | C21 | 1.383254 |
| C19 | H37 | 1.081040 |
| C20 | H38 | 1.078505 |
| C22 | H39 | 1.079023 |
Solvation input
| CPCM Dielectric | -0.02451118Eh |
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 | -1817.04194469 | Eh |
| Nuclear Repulsion | 2241.49560309 | Eh |
| Electronic Energy | -4058.53754778 | Eh |
| One Electron Energy | -6949.07060235 | Eh |
| Two Electron Energy | 2890.53305457 | Eh |
| Potential Energy | -3628.96004485 | Eh |
| Kinetic Energy | 1811.91810016 | Eh |
| Virial Ratio | 2.00282786 | |
| Dispersion correction | -0.023731910 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.08188 | 26.18227 | -1.89962 |
| y | 12.71109 | -12.12155 | 0.58954 |
| z | -1.49704 | -0.39773 | -1.89477 |
| μ [Debye] | 6.98243 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04194469 | Eh |
| Final Single Point Energy | -1817.0656766 | |
| CPCM Dielectric | -0.02451118 | Eh |
| Nuclear Repulsion | 2241.49560309 | Eh |
| Dispersion correction | -0.023731910 | Eh |
Report data
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