GENERAL INFO
| Title: | propiconazole_RR_CONF98_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207218 |
| 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 | 1.731477 |
| Cl2 | C21 | 1.727541 |
| O3 | C9 | 1.424665 |
| O3 | C8 | 1.397363 |
| O4 | C10 | 1.415609 |
| O4 | C8 | 1.395361 |
| N5 | C12 | 1.437269 |
| N5 | C20 | 1.336172 |
| N5 | N6 | 1.335057 |
| N6 | C22 | 1.308409 |
| N7 | C22 | 1.348271 |
| N7 | C20 | 1.310394 |
| C8 | C12 | 1.539746 |
| C8 | C13 | 1.525247 |
| C9 | C10 | 1.522432 |
| C9 | C11 | 1.521545 |
| C9 | H23 | 1.092982 |
| C10 | H25 | 1.094031 |
| C10 | H24 | 1.091004 |
| C11 | C14 | 1.525211 |
| C11 | H27 | 1.095514 |
| C11 | H26 | 1.093894 |
| C12 | H29 | 1.089368 |
| C12 | H28 | 1.087309 |
| C13 | C15 | 1.394369 |
| C13 | C16 | 1.391762 |
| C14 | C17 | 1.520529 |
| C14 | H31 | 1.094306 |
| C14 | H30 | 1.094051 |
| C15 | C18 | 1.387265 |
| C16 | C19 | 1.384416 |
| C16 | H32 | 1.080536 |
| C17 | H35 | 1.091679 |
| C17 | H34 | 1.091516 |
| C17 | H33 | 1.090843 |
| C18 | C21 | 1.383332 |
| C18 | H36 | 1.081201 |
| C19 | C21 | 1.383231 |
| C19 | H37 | 1.081162 |
| C20 | H38 | 1.078339 |
| C22 | H39 | 1.079101 |
Solvation input
| CPCM Dielectric | -0.02431635Eh |
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 | -1817.04378454 | Eh |
| Nuclear Repulsion | 2157.82937917 | Eh |
| Electronic Energy | -3974.87316371 | Eh |
| One Electron Energy | -6781.01599233 | Eh |
| Two Electron Energy | 2806.14282862 | Eh |
| Potential Energy | -3628.95090951 | Eh |
| Kinetic Energy | 1811.90712496 | Eh |
| Virial Ratio | 2.00283495 | |
| Dispersion correction | -0.021736338 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.13356 | 29.87178 | -1.26178 |
| y | 20.80241 | -21.57020 | -0.76779 |
| z | 7.26965 | -6.30777 | 0.96189 |
| μ [Debye] | 4.48022 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04378454 | Eh |
| Final Single Point Energy | -1817.06552088 | |
| CPCM Dielectric | -0.02431635 | Eh |
| Nuclear Repulsion | 2157.82937917 | Eh |
| Dispersion correction | -0.021736338 | Eh |
Report data
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