GENERAL INFO
| Title: | propiconazole_RS_CONF245_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206786 |
| 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 | 1.733384 |
| Cl2 | C21 | 1.727999 |
| O3 | C9 | 1.426345 |
| O3 | C8 | 1.390697 |
| O4 | C10 | 1.417852 |
| O4 | C8 | 1.400189 |
| N5 | C12 | 1.438627 |
| N5 | C20 | 1.335856 |
| N5 | N6 | 1.335346 |
| N6 | C22 | 1.308435 |
| N7 | C22 | 1.348661 |
| N7 | C20 | 1.311118 |
| C8 | C12 | 1.537063 |
| C8 | C13 | 1.525682 |
| C9 | C10 | 1.521518 |
| C9 | C11 | 1.516394 |
| C9 | H23 | 1.098706 |
| C10 | H24 | 1.096411 |
| C10 | H25 | 1.089824 |
| C11 | C14 | 1.526186 |
| C11 | H27 | 1.094797 |
| C11 | H26 | 1.093907 |
| C12 | H28 | 1.089776 |
| C12 | H29 | 1.088805 |
| C13 | C15 | 1.394356 |
| C13 | C16 | 1.390894 |
| C14 | C17 | 1.522123 |
| C14 | H30 | 1.094157 |
| C14 | H31 | 1.092331 |
| C15 | C18 | 1.386597 |
| C16 | C19 | 1.384987 |
| C16 | H32 | 1.080760 |
| C17 | H34 | 1.091988 |
| C17 | H35 | 1.091318 |
| C17 | H33 | 1.090481 |
| C18 | C21 | 1.383850 |
| C18 | H36 | 1.081147 |
| C19 | C21 | 1.383020 |
| C19 | H37 | 1.080912 |
| C20 | H38 | 1.078761 |
| C22 | H39 | 1.079052 |
Solvation input
| CPCM Dielectric | -0.02299651Eh |
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 | -1817.04299173 | Eh |
| Nuclear Repulsion | 2162.39931127 | Eh |
| Electronic Energy | -3979.44230300 | Eh |
| One Electron Energy | -6790.16521552 | Eh |
| Two Electron Energy | 2810.72291252 | Eh |
| Potential Energy | -3628.94185246 | Eh |
| Kinetic Energy | 1811.89886073 | Eh |
| Virial Ratio | 2.00283908 | |
| Dispersion correction | -0.022250133 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.54820 | 39.09753 | 0.54933 |
| y | -19.06277 | 17.84978 | -1.21299 |
| z | 3.82083 | -3.55129 | 0.26953 |
| μ [Debye] | 3.45326 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04299173 | Eh |
| Final Single Point Energy | -1817.06524186 | |
| CPCM Dielectric | -0.02299651 | Eh |
| Nuclear Repulsion | 2162.39931127 | Eh |
| Dispersion correction | -0.022250133 | Eh |
Report data
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