GENERAL INFO
| Title: | propiconazole_RR_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434818 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.731836 |
| Cl2 | C21 | 1.727310 |
| O3 | C9 | 1.425534 |
| O3 | C8 | 1.392670 |
| O4 | C8 | 1.391949 |
| O4 | C10 | 1.416367 |
| N5 | C12 | 1.437900 |
| N5 | C20 | 1.335383 |
| N5 | N6 | 1.334550 |
| N6 | C22 | 1.306924 |
| N7 | C20 | 1.310568 |
| N7 | C22 | 1.348207 |
| C8 | C13 | 1.529721 |
| C8 | C12 | 1.529415 |
| C9 | C11 | 1.517819 |
| C9 | H23 | 1.093522 |
| C9 | C10 | 1.537248 |
| C10 | H25 | 1.090112 |
| C10 | H24 | 1.095421 |
| C11 | C14 | 1.521908 |
| C11 | H27 | 1.095713 |
| C11 | H26 | 1.095369 |
| C12 | H29 | 1.088599 |
| C12 | H28 | 1.088741 |
| C13 | C15 | 1.394095 |
| C13 | C16 | 1.391496 |
| C14 | H30 | 1.094546 |
| C14 | C17 | 1.520712 |
| C14 | H31 | 1.092007 |
| C15 | C18 | 1.386915 |
| C16 | C19 | 1.384238 |
| C16 | H32 | 1.081095 |
| C17 | H34 | 1.092249 |
| C17 | H33 | 1.092059 |
| C17 | H35 | 1.091002 |
| C18 | H36 | 1.081185 |
| C18 | C21 | 1.383702 |
| C19 | H37 | 1.081043 |
| C19 | C21 | 1.383310 |
| C20 | H38 | 1.078545 |
| C22 | H39 | 1.079249 |
Solvation input
| CPCM Dielectric | -0.02401641Eh |
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 | -1817.04454396 | Eh |
| Nuclear Repulsion | 2190.82998003 | Eh |
| Electronic Energy | -4007.87452399 | Eh |
| One Electron Energy | -6846.77399680 | Eh |
| Two Electron Energy | 2838.89947280 | Eh |
| Potential Energy | -3628.97319680 | Eh |
| Kinetic Energy | 1811.92865284 | Eh |
| Virial Ratio | 2.00282345 | |
| Dispersion correction | -0.022718345 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.14155 | 19.04390 | -1.09765 |
| y | 16.28957 | -17.47955 | -1.18998 |
| z | -7.22280 | 6.48013 | -0.74267 |
| μ [Debye] | 4.52730 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04454396 | Eh |
| Final Single Point Energy | -1817.0672623 | |
| CPCM Dielectric | -0.02401641 | Eh |
| Nuclear Repulsion | 2190.82998003 | Eh |
| Dispersion correction | -0.022718345 | Eh |
Report data
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