GENERAL INFO
| Title: | cyproconazole_RS_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210275 |
| 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 | 1.733186 |
| O2 | C10 | 1.407246 |
| O2 | H32 | 0.971071 |
| N3 | C12 | 1.446762 |
| N3 | N4 | 1.335887 |
| N3 | C18 | 1.332188 |
| N4 | C20 | 1.310227 |
| N5 | C20 | 1.343730 |
| N5 | C18 | 1.313373 |
| C6 | C9 | 1.512845 |
| C6 | C8 | 1.499917 |
| C6 | C7 | 1.492977 |
| C6 | H21 | 1.086199 |
| C7 | C8 | 1.497944 |
| C7 | H23 | 1.083132 |
| C7 | H22 | 1.082257 |
| C8 | H25 | 1.084352 |
| C8 | H24 | 1.082907 |
| C9 | C10 | 1.553619 |
| C9 | C11 | 1.525630 |
| C9 | H26 | 1.097658 |
| C10 | C12 | 1.542849 |
| C10 | C13 | 1.524564 |
| C11 | H28 | 1.090954 |
| C11 | H27 | 1.090761 |
| C11 | H29 | 1.090659 |
| C12 | H30 | 1.091914 |
| C12 | H31 | 1.086830 |
| C13 | C15 | 1.393833 |
| C13 | C14 | 1.392453 |
| C14 | C16 | 1.386700 |
| C14 | H33 | 1.080849 |
| C15 | C17 | 1.386760 |
| C15 | H34 | 1.082113 |
| C16 | C19 | 1.384422 |
| C16 | H35 | 1.081780 |
| C17 | C19 | 1.384462 |
| C17 | H36 | 1.081594 |
| C18 | H37 | 1.078689 |
| C20 | H38 | 1.078806 |
Solvation input
| CPCM Dielectric | -0.02518893Eh |
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 | -1282.18388293 | Eh |
| Nuclear Repulsion | 1724.14264822 | Eh |
| Electronic Energy | -3006.32653115 | Eh |
| One Electron Energy | -5176.74350385 | Eh |
| Two Electron Energy | 2170.41697270 | Eh |
| Potential Energy | -2560.07865633 | Eh |
| Kinetic Energy | 1277.89477340 | Eh |
| Virial Ratio | 2.00335639 | |
| Dispersion correction | -0.021171766 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.88267 | -27.71296 | 1.16971 |
| y | -3.56552 | 3.49631 | -0.06921 |
| z | 5.37665 | -3.93021 | 1.44644 |
| μ [Debye] | 4.73157 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1282.18388293 | Eh |
| Final Single Point Energy | -1282.2050547 | |
| CPCM Dielectric | -0.02518893 | Eh |
| Nuclear Repulsion | 1724.14264822 | Eh |
| Dispersion correction | -0.021171766 | Eh |
Report data
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