GENERAL INFO
| Title: | propiconazole_RR_CONF181_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207288 |
| 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 | 1.731456 |
| Cl2 | C21 | 1.727496 |
| O3 | C9 | 1.429914 |
| O3 | C8 | 1.400018 |
| O4 | C10 | 1.412979 |
| O4 | C8 | 1.389739 |
| N5 | C12 | 1.438123 |
| N5 | C20 | 1.335991 |
| N5 | N6 | 1.334387 |
| N6 | C22 | 1.307326 |
| N7 | C22 | 1.348226 |
| N7 | C20 | 1.310957 |
| C8 | C12 | 1.530544 |
| C8 | C13 | 1.529971 |
| C9 | C10 | 1.525455 |
| C9 | C11 | 1.515315 |
| C9 | H23 | 1.096472 |
| C10 | H24 | 1.098059 |
| C10 | H25 | 1.089215 |
| C11 | C14 | 1.525967 |
| C11 | H27 | 1.095298 |
| C11 | H26 | 1.095183 |
| C12 | H29 | 1.089990 |
| C12 | H28 | 1.087833 |
| C13 | C15 | 1.394439 |
| C13 | C16 | 1.391767 |
| C14 | C17 | 1.522285 |
| C14 | H31 | 1.094528 |
| C14 | H30 | 1.093140 |
| C15 | C18 | 1.387320 |
| C16 | C19 | 1.384311 |
| C16 | H32 | 1.080594 |
| C17 | H33 | 1.092442 |
| C17 | H35 | 1.091639 |
| C17 | H34 | 1.089692 |
| C18 | C21 | 1.383379 |
| C18 | H36 | 1.081198 |
| C19 | C21 | 1.383297 |
| C19 | H37 | 1.081077 |
| C20 | H38 | 1.078385 |
| C22 | H39 | 1.079178 |
Solvation input
| CPCM Dielectric | -0.02491428Eh |
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 | -1817.04340942 | Eh |
| Nuclear Repulsion | 2176.96477706 | Eh |
| Electronic Energy | -3994.00818649 | Eh |
| One Electron Energy | -6819.12412253 | Eh |
| Two Electron Energy | 2825.11593605 | Eh |
| Potential Energy | -3628.95794417 | Eh |
| Kinetic Energy | 1811.91453474 | Eh |
| Virial Ratio | 2.00283064 | |
| Dispersion correction | -0.022616717 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.36329 | 28.53696 | -1.82634 |
| y | 20.49368 | -21.67819 | -1.18451 |
| z | 6.38415 | -6.35792 | 0.02623 |
| μ [Debye] | 5.53345 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04340942 | Eh |
| Final Single Point Energy | -1817.06602614 | |
| CPCM Dielectric | -0.02491428 | Eh |
| Nuclear Repulsion | 2176.96477706 | Eh |
| Dispersion correction | -0.022616717 | Eh |
Report data
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