GENERAL INFO
| Title: | propiconazole_RR_CONF41_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207256 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733152 |
| Cl2 | C21 | 1.727707 |
| O3 | C9 | 1.430637 |
| O3 | C8 | 1.396852 |
| O4 | C10 | 1.413999 |
| O4 | C8 | 1.392604 |
| N5 | C12 | 1.437650 |
| N5 | C20 | 1.335472 |
| N5 | N6 | 1.333648 |
| N6 | C22 | 1.308559 |
| N7 | C22 | 1.347493 |
| N7 | C20 | 1.309867 |
| C8 | C12 | 1.535920 |
| C8 | C13 | 1.531434 |
| C9 | C10 | 1.530186 |
| C9 | C11 | 1.515295 |
| C9 | H23 | 1.095202 |
| C10 | H24 | 1.097057 |
| C10 | H25 | 1.089245 |
| C11 | C14 | 1.522824 |
| C11 | H27 | 1.095708 |
| C11 | H26 | 1.095006 |
| C12 | H28 | 1.089993 |
| C12 | H29 | 1.088634 |
| C13 | C15 | 1.393355 |
| C13 | C16 | 1.392073 |
| C14 | C17 | 1.520727 |
| C14 | H30 | 1.094284 |
| C14 | H31 | 1.093196 |
| C15 | C18 | 1.387395 |
| C16 | C19 | 1.383911 |
| C16 | H32 | 1.080448 |
| C17 | H33 | 1.091962 |
| C17 | H35 | 1.091831 |
| C17 | H34 | 1.090873 |
| C18 | C21 | 1.383269 |
| C18 | H36 | 1.081183 |
| C19 | C21 | 1.383211 |
| C19 | H37 | 1.081098 |
| C20 | H38 | 1.079189 |
| C22 | H39 | 1.079031 |
Solvation input
| CPCM Dielectric | -0.02450136Eh |
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 | -1817.04294460 | Eh |
| Nuclear Repulsion | 2215.09999905 | Eh |
| Electronic Energy | -4032.14294365 | Eh |
| One Electron Energy | -6895.81709491 | Eh |
| Two Electron Energy | 2863.67415126 | Eh |
| Potential Energy | -3628.96156172 | Eh |
| Kinetic Energy | 1811.91861712 | Eh |
| Virial Ratio | 2.00282812 | |
| Dispersion correction | -0.023364386 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.67977 | 31.89277 | -1.78700 |
| y | 5.26934 | -5.05600 | 0.21333 |
| z | 15.49481 | -16.45435 | -0.95954 |
| μ [Debye] | 5.18403 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.0429446 | Eh |
| Final Single Point Energy | -1817.06630899 | |
| CPCM Dielectric | -0.02450136 | Eh |
| Nuclear Repulsion | 2215.09999905 | Eh |
| Dispersion correction | -0.023364386 | Eh |
Report data
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