GENERAL INFO
| Title: | cyproconazole_RR_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210299 |
| 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 | 1.732652 |
| O2 | C10 | 1.410073 |
| O2 | H32 | 0.963507 |
| N3 | C12 | 1.443272 |
| N3 | N4 | 1.335791 |
| N3 | C18 | 1.335543 |
| N4 | C20 | 1.308501 |
| N5 | C20 | 1.346579 |
| N5 | C18 | 1.311457 |
| C6 | C9 | 1.512842 |
| C6 | C7 | 1.499049 |
| C6 | C8 | 1.497910 |
| C6 | H21 | 1.085743 |
| C7 | C8 | 1.497055 |
| C7 | H23 | 1.083302 |
| C7 | H22 | 1.082645 |
| C8 | H25 | 1.084137 |
| C8 | H24 | 1.082801 |
| C9 | C10 | 1.556112 |
| C9 | C11 | 1.528237 |
| C9 | H26 | 1.098473 |
| C10 | C12 | 1.549813 |
| C10 | C13 | 1.519537 |
| C11 | H27 | 1.091798 |
| C11 | H29 | 1.090524 |
| C11 | H28 | 1.090141 |
| C12 | H30 | 1.090049 |
| C12 | H31 | 1.086543 |
| C13 | C14 | 1.394137 |
| C13 | C15 | 1.393096 |
| C14 | C16 | 1.386384 |
| C14 | H33 | 1.081913 |
| C15 | C17 | 1.386909 |
| C15 | H34 | 1.080461 |
| C16 | C19 | 1.384393 |
| C16 | H35 | 1.081523 |
| C17 | C19 | 1.384249 |
| C17 | H36 | 1.081743 |
| C18 | H37 | 1.078687 |
| C20 | H38 | 1.079144 |
Solvation input
| CPCM Dielectric | -0.02376944Eh |
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 | -1282.18133540 | Eh |
| Nuclear Repulsion | 1700.89960511 | Eh |
| Electronic Energy | -2983.08094051 | Eh |
| One Electron Energy | -5129.80917264 | Eh |
| Two Electron Energy | 2146.72823213 | Eh |
| Potential Energy | -2560.06634084 | Eh |
| Kinetic Energy | 1277.88500544 | Eh |
| Virial Ratio | 2.00336206 | |
| Dispersion correction | -0.021227562 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.39027 | 23.13644 | -0.25382 |
| y | 3.68290 | -4.22977 | -0.54687 |
| z | 0.53425 | -0.39529 | 0.13897 |
| μ [Debye] | 1.57264 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1282.1813354 | Eh |
| Final Single Point Energy | -1282.20256296 | |
| CPCM Dielectric | -0.02376944 | Eh |
| Nuclear Repulsion | 1700.89960511 | Eh |
| Dispersion correction | -0.021227562 | Eh |
Report data
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