GENERAL INFO
| Title: | propiconazole_RS_CONF119_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206841 |
| 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 | 1.731859 |
| Cl2 | C21 | 1.728639 |
| O3 | C9 | 1.426887 |
| O3 | C8 | 1.398099 |
| O4 | C10 | 1.415616 |
| O4 | C8 | 1.401073 |
| N5 | C12 | 1.439102 |
| N5 | C20 | 1.336232 |
| N5 | N6 | 1.335036 |
| N6 | C22 | 1.307503 |
| N7 | C22 | 1.348225 |
| N7 | C20 | 1.311006 |
| C8 | C12 | 1.540991 |
| C8 | C13 | 1.522768 |
| C9 | C10 | 1.517571 |
| C9 | C11 | 1.514269 |
| C9 | H23 | 1.096814 |
| C10 | H24 | 1.097599 |
| C10 | H25 | 1.089536 |
| C11 | C14 | 1.527684 |
| C11 | H27 | 1.094176 |
| C11 | H26 | 1.093707 |
| C12 | H28 | 1.091162 |
| C12 | H29 | 1.087283 |
| C13 | C15 | 1.393035 |
| C13 | C16 | 1.391600 |
| C14 | C17 | 1.522911 |
| C14 | H31 | 1.094552 |
| C14 | H30 | 1.092340 |
| C15 | C18 | 1.386339 |
| C16 | C19 | 1.384386 |
| C16 | H32 | 1.079991 |
| C17 | H34 | 1.091930 |
| C17 | H35 | 1.091187 |
| C17 | H33 | 1.090722 |
| C18 | C21 | 1.383420 |
| C18 | H36 | 1.081108 |
| C19 | C21 | 1.382481 |
| C19 | H37 | 1.081079 |
| C20 | H38 | 1.078470 |
| C22 | H39 | 1.079041 |
Solvation input
| CPCM Dielectric | -0.02463826Eh |
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 | -1817.04304692 | Eh |
| Nuclear Repulsion | 2176.53034948 | Eh |
| Electronic Energy | -3993.57339640 | Eh |
| One Electron Energy | -6818.90341085 | Eh |
| Two Electron Energy | 2825.33001445 | Eh |
| Potential Energy | -3628.94948554 | Eh |
| Kinetic Energy | 1811.90643862 | Eh |
| Virial Ratio | 2.00283492 | |
| Dispersion correction | -0.022052380 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.17379 | 33.20683 | -1.96696 |
| y | -19.80244 | 18.14813 | -1.65431 |
| z | 19.07870 | -17.71329 | 1.36541 |
| μ [Debye] | 7.39747 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04304692 | Eh |
| Final Single Point Energy | -1817.0650993 | |
| CPCM Dielectric | -0.02463826 | Eh |
| Nuclear Repulsion | 2176.53034948 | Eh |
| Dispersion correction | -0.022052380 | Eh |
Report data
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