GENERAL INFO
| Title: | cyproconazole_RR_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210300 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C15H18ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.733164 |
| O2 | C10 | 1.409756 |
| O2 | H32 | 0.970915 |
| N3 | C12 | 1.447754 |
| N3 | N4 | 1.335301 |
| N3 | C18 | 1.331789 |
| N4 | C20 | 1.310314 |
| N5 | C20 | 1.343687 |
| N5 | C18 | 1.313721 |
| C6 | C9 | 1.521891 |
| C6 | C8 | 1.499651 |
| C6 | C7 | 1.497392 |
| C6 | H21 | 1.083801 |
| C7 | C8 | 1.498279 |
| C7 | H22 | 1.083188 |
| C7 | H23 | 1.082951 |
| C8 | H25 | 1.083117 |
| C8 | H24 | 1.083083 |
| C9 | C10 | 1.554797 |
| C9 | C11 | 1.524013 |
| C9 | H26 | 1.097038 |
| C10 | C12 | 1.541667 |
| C10 | C13 | 1.526174 |
| C11 | H27 | 1.091479 |
| C11 | H29 | 1.090033 |
| C11 | H28 | 1.088639 |
| C12 | H31 | 1.089977 |
| C12 | H30 | 1.088325 |
| C13 | C14 | 1.393533 |
| C13 | C15 | 1.392005 |
| C14 | C16 | 1.385914 |
| C14 | H33 | 1.082121 |
| C15 | C17 | 1.387121 |
| C15 | H34 | 1.081227 |
| C16 | C19 | 1.384816 |
| C16 | H35 | 1.081519 |
| C17 | C19 | 1.384137 |
| C17 | H36 | 1.081749 |
| C18 | H37 | 1.078775 |
| C20 | H38 | 1.078819 |
Solvation input
| CPCM Dielectric | -0.02479659Eh |
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 | -1282.18207213 | Eh |
| Nuclear Repulsion | 1717.72675346 | Eh |
| Electronic Energy | -2999.90882560 | Eh |
| One Electron Energy | -5163.75830691 | Eh |
| Two Electron Energy | 2163.84948132 | Eh |
| Potential Energy | -2560.06783090 | Eh |
| Kinetic Energy | 1277.88575876 | Eh |
| Virial Ratio | 2.00336205 | |
| Dispersion correction | -0.021078331 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.80033 | 30.39413 | -1.40620 |
| y | -8.27675 | 7.68142 | -0.59533 |
| z | 4.00633 | -2.90623 | 1.10010 |
| μ [Debye] | 4.78374 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1282.18207213 | Eh |
| Final Single Point Energy | -1282.20315047 | |
| CPCM Dielectric | -0.02479659 | Eh |
| Nuclear Repulsion | 1717.72675346 | Eh |
| Dispersion correction | -0.021078331 | Eh |
Report data
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