GENERAL INFO
| Title: | cyproconazole_RR_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210308 |
| 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 | 1.733673 |
| O2 | C10 | 1.407285 |
| O2 | H32 | 0.964915 |
| N3 | C12 | 1.444315 |
| N3 | C18 | 1.335111 |
| N3 | N4 | 1.334121 |
| N4 | C20 | 1.307906 |
| N5 | C20 | 1.347091 |
| N5 | C18 | 1.312249 |
| C6 | C9 | 1.520499 |
| C6 | C8 | 1.505373 |
| C6 | C7 | 1.495074 |
| C6 | H21 | 1.085652 |
| C7 | C8 | 1.497030 |
| C7 | H22 | 1.082823 |
| C7 | H23 | 1.082643 |
| C8 | H25 | 1.083286 |
| C8 | H24 | 1.083062 |
| C9 | C10 | 1.553569 |
| C9 | C11 | 1.525592 |
| C9 | H26 | 1.094625 |
| C10 | C12 | 1.537566 |
| C10 | C13 | 1.526124 |
| C11 | H29 | 1.090337 |
| C11 | H27 | 1.090260 |
| C11 | H28 | 1.090178 |
| C12 | H31 | 1.089609 |
| C12 | H30 | 1.088518 |
| C13 | C14 | 1.393485 |
| C13 | C15 | 1.389571 |
| C14 | C16 | 1.384277 |
| C14 | H33 | 1.082851 |
| C15 | C17 | 1.388319 |
| C15 | H34 | 1.081085 |
| C16 | C19 | 1.386111 |
| C16 | H35 | 1.081648 |
| C17 | C19 | 1.382755 |
| C17 | H36 | 1.081759 |
| C18 | H37 | 1.077995 |
| C20 | H38 | 1.079170 |
Solvation input
| CPCM Dielectric | -0.02628177Eh |
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 | -1282.18158831 | Eh |
| Nuclear Repulsion | 1727.85211506 | Eh |
| Electronic Energy | -3010.03370337 | Eh |
| One Electron Energy | -5184.15494633 | Eh |
| Two Electron Energy | 2174.12124296 | Eh |
| Potential Energy | -2560.07336834 | Eh |
| Kinetic Energy | 1277.89178003 | Eh |
| Virial Ratio | 2.00335694 | |
| Dispersion correction | -0.021494221 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.63729 | 30.40144 | -2.23585 |
| y | -8.52137 | 6.94750 | -1.57387 |
| z | 1.44470 | -1.02197 | 0.42273 |
| μ [Debye] | 7.03246 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1282.18158831 | Eh |
| Final Single Point Energy | -1282.20308253 | |
| CPCM Dielectric | -0.02628177 | Eh |
| Nuclear Repulsion | 1727.85211506 | Eh |
| Dispersion correction | -0.021494221 | Eh |
Report data
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