GENERAL INFO
| Title: | propiconazole_RS_CONF48_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206745 |
| 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 | 1.731915 |
| Cl2 | C21 | 1.728337 |
| O3 | C9 | 1.431449 |
| O3 | C8 | 1.399592 |
| O4 | C10 | 1.416003 |
| O4 | C8 | 1.390513 |
| N5 | C12 | 1.439625 |
| N5 | C20 | 1.336053 |
| N5 | N6 | 1.334910 |
| N6 | C22 | 1.307315 |
| N7 | C22 | 1.348018 |
| N7 | C20 | 1.310832 |
| C8 | C12 | 1.533422 |
| C8 | C13 | 1.529437 |
| C9 | C10 | 1.530197 |
| C9 | C11 | 1.520011 |
| C9 | H23 | 1.093445 |
| C10 | H25 | 1.095242 |
| C10 | H24 | 1.089920 |
| C11 | C14 | 1.526792 |
| C11 | H27 | 1.094665 |
| C11 | H26 | 1.094368 |
| C12 | H29 | 1.090044 |
| C12 | H28 | 1.087304 |
| C13 | C15 | 1.393436 |
| C13 | C16 | 1.390954 |
| C14 | C17 | 1.522558 |
| C14 | H31 | 1.094615 |
| C14 | H30 | 1.092412 |
| C15 | C18 | 1.386124 |
| C16 | C19 | 1.384714 |
| C16 | H32 | 1.080541 |
| C17 | H33 | 1.091852 |
| C17 | H34 | 1.091187 |
| C17 | H35 | 1.090915 |
| C18 | C21 | 1.383828 |
| C18 | H36 | 1.081178 |
| C19 | C21 | 1.382538 |
| C19 | H37 | 1.081053 |
| C20 | H38 | 1.078504 |
| C22 | H39 | 1.079103 |
Solvation input
| CPCM Dielectric | -0.02352060Eh |
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 | -1817.04271878 | Eh |
| Nuclear Repulsion | 2186.14089260 | Eh |
| Electronic Energy | -4003.18361138 | Eh |
| One Electron Energy | -6837.93433227 | Eh |
| Two Electron Energy | 2834.75072088 | Eh |
| Potential Energy | -3628.95441828 | Eh |
| Kinetic Energy | 1811.91169950 | Eh |
| Virial Ratio | 2.00283183 | |
| Dispersion correction | -0.022440604 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.59245 | 34.35113 | -1.24132 |
| y | -25.15342 | 23.33691 | -1.81651 |
| z | 11.44792 | -9.99586 | 1.45206 |
| μ [Debye] | 6.70045 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04271878 | Eh |
| Final Single Point Energy | -1817.06515939 | |
| CPCM Dielectric | -0.0235206 | Eh |
| Nuclear Repulsion | 2186.1408926 | Eh |
| Dispersion correction | -0.022440604 | Eh |
Report data
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