GENERAL INFO
| Title: | cyproconazole_RS_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210274 |
| 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 | 1.733287 |
| O2 | C10 | 1.408796 |
| O2 | H32 | 0.964287 |
| N3 | C12 | 1.444846 |
| N3 | C18 | 1.335399 |
| N3 | N4 | 1.334670 |
| N4 | C20 | 1.308403 |
| N5 | C20 | 1.347459 |
| N5 | C18 | 1.312804 |
| C6 | C9 | 1.513159 |
| C6 | C7 | 1.499264 |
| C6 | C8 | 1.498006 |
| C6 | H21 | 1.085916 |
| C7 | C8 | 1.497453 |
| C7 | H22 | 1.084024 |
| C7 | H23 | 1.082934 |
| C8 | H25 | 1.084273 |
| C8 | H24 | 1.082951 |
| C9 | C10 | 1.550502 |
| C9 | C11 | 1.527251 |
| C9 | H26 | 1.095019 |
| C10 | C12 | 1.536919 |
| C10 | C13 | 1.525112 |
| C11 | H27 | 1.092881 |
| C11 | H28 | 1.090994 |
| C11 | H29 | 1.090370 |
| C12 | H30 | 1.089320 |
| C12 | H31 | 1.087992 |
| C13 | C14 | 1.393599 |
| C13 | C15 | 1.389912 |
| C14 | C16 | 1.384394 |
| C14 | H33 | 1.082675 |
| C15 | C17 | 1.388413 |
| C15 | H34 | 1.081384 |
| C16 | C19 | 1.386260 |
| C16 | H35 | 1.081736 |
| C17 | C19 | 1.382761 |
| C17 | H36 | 1.081834 |
| C18 | H37 | 1.078024 |
| C20 | H38 | 1.079112 |
Solvation input
| CPCM Dielectric | -0.02744767Eh |
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 | -1282.18388909 | Eh |
| Nuclear Repulsion | 1722.23323999 | Eh |
| Electronic Energy | -3004.41712907 | Eh |
| One Electron Energy | -5172.91426672 | Eh |
| Two Electron Energy | 2168.49713765 | Eh |
| Potential Energy | -2560.06832382 | Eh |
| Kinetic Energy | 1277.88443473 | Eh |
| Virial Ratio | 2.00336451 | |
| Dispersion correction | -0.021498160 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.04691 | -30.93963 | 2.10728 |
| y | -7.28453 | 5.66773 | -1.61680 |
| z | -0.63043 | 0.45317 | -0.17726 |
| μ [Debye] | 6.76620 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1282.18388909 | Eh |
| Final Single Point Energy | -1282.20538725 | |
| CPCM Dielectric | -0.02744767 | Eh |
| Nuclear Repulsion | 1722.23323999 | Eh |
| Dispersion correction | -0.021498160 | Eh |
Report data
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