GENERAL INFO
| Title: | propiconazole_RS_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206749 |
| 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 | 1.732250 |
| Cl2 | C21 | 1.728247 |
| O3 | C9 | 1.426731 |
| O3 | C8 | 1.399625 |
| O4 | C10 | 1.416559 |
| O4 | C8 | 1.396727 |
| N5 | C12 | 1.440320 |
| N5 | C20 | 1.335940 |
| N5 | N6 | 1.335293 |
| N6 | C22 | 1.307374 |
| N7 | C22 | 1.348044 |
| N7 | C20 | 1.310962 |
| C8 | C12 | 1.541455 |
| C8 | C13 | 1.521419 |
| C9 | C10 | 1.519934 |
| C9 | C11 | 1.513885 |
| C9 | H23 | 1.097288 |
| C10 | H24 | 1.097563 |
| C10 | H25 | 1.089384 |
| C11 | C14 | 1.524750 |
| C11 | H27 | 1.095068 |
| C11 | H26 | 1.093780 |
| C12 | H29 | 1.090803 |
| C12 | H28 | 1.087055 |
| C13 | C15 | 1.393395 |
| C13 | C16 | 1.390833 |
| C14 | C17 | 1.520646 |
| C14 | H30 | 1.094385 |
| C14 | H31 | 1.093981 |
| C15 | C18 | 1.386351 |
| C16 | C19 | 1.384498 |
| C16 | H32 | 1.080250 |
| C17 | H35 | 1.091718 |
| C17 | H33 | 1.091650 |
| C17 | H34 | 1.090722 |
| C18 | C21 | 1.383573 |
| C18 | H36 | 1.081137 |
| C19 | C21 | 1.382582 |
| C19 | H37 | 1.081040 |
| C20 | H38 | 1.078115 |
| C22 | H39 | 1.079027 |
Solvation input
| CPCM Dielectric | -0.02470977Eh |
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 | -1817.04389038 | Eh |
| Nuclear Repulsion | 2163.01996283 | Eh |
| Electronic Energy | -3980.06385321 | Eh |
| One Electron Energy | -6791.72443281 | Eh |
| Two Electron Energy | 2811.66057961 | Eh |
| Potential Energy | -3628.95417112 | Eh |
| Kinetic Energy | 1811.91028074 | Eh |
| Virial Ratio | 2.00283326 | |
| Dispersion correction | -0.021661803 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -42.82259 | 41.14014 | -1.68244 |
| y | -22.71557 | 21.16431 | -1.55127 |
| z | 11.58195 | -9.91368 | 1.66828 |
| μ [Debye] | 7.19835 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04389038 | Eh |
| Final Single Point Energy | -1817.06555218 | |
| CPCM Dielectric | -0.02470977 | Eh |
| Nuclear Repulsion | 2163.01996283 | Eh |
| Dispersion correction | -0.021661803 | Eh |
Report data
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