GENERAL INFO
| Title: | propiconazole_RS_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206737 |
| 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 | 1.731227 |
| Cl2 | C21 | 1.728427 |
| O3 | C9 | 1.426739 |
| O3 | C8 | 1.393106 |
| O4 | C10 | 1.417752 |
| O4 | C8 | 1.395180 |
| N5 | C12 | 1.439387 |
| N5 | C20 | 1.336238 |
| N5 | N6 | 1.334997 |
| N6 | C22 | 1.307361 |
| N7 | C22 | 1.348043 |
| N7 | C20 | 1.310542 |
| C8 | C12 | 1.534341 |
| C8 | C13 | 1.528857 |
| C9 | C10 | 1.532653 |
| C9 | C11 | 1.516746 |
| C9 | H23 | 1.095043 |
| C10 | H25 | 1.094727 |
| C10 | H24 | 1.090313 |
| C11 | C14 | 1.523138 |
| C11 | H26 | 1.095935 |
| C11 | H27 | 1.094764 |
| C12 | H28 | 1.090322 |
| C12 | H29 | 1.087339 |
| C13 | C15 | 1.392870 |
| C13 | C16 | 1.391435 |
| C14 | C17 | 1.521205 |
| C14 | H30 | 1.094430 |
| C14 | H31 | 1.092545 |
| C15 | C18 | 1.386519 |
| C16 | C19 | 1.384334 |
| C16 | H32 | 1.081051 |
| C17 | H35 | 1.092007 |
| C17 | H33 | 1.092000 |
| C17 | H34 | 1.090943 |
| C18 | C21 | 1.383482 |
| C18 | H36 | 1.081208 |
| C19 | C21 | 1.382780 |
| C19 | H37 | 1.081083 |
| C20 | H38 | 1.078531 |
| C22 | H39 | 1.079056 |
Solvation input
| CPCM Dielectric | -0.02325226Eh |
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 | -1817.04410381 | Eh |
| Nuclear Repulsion | 2186.46237603 | Eh |
| Electronic Energy | -4003.50647984 | Eh |
| One Electron Energy | -6838.68540012 | Eh |
| Two Electron Energy | 2835.17892028 | Eh |
| Potential Energy | -3628.95713054 | Eh |
| Kinetic Energy | 1811.91302673 | Eh |
| Virial Ratio | 2.00283186 | |
| Dispersion correction | -0.022191582 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.47076 | 33.39607 | -1.07469 |
| y | -17.70080 | 16.31454 | -1.38626 |
| z | 18.26017 | -16.39962 | 1.86056 |
| μ [Debye] | 6.49942 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04410381 | Eh |
| Final Single Point Energy | -1817.06629539 | |
| CPCM Dielectric | -0.02325226 | Eh |
| Nuclear Repulsion | 2186.46237603 | Eh |
| Dispersion correction | -0.022191582 | Eh |
Report data
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