GENERAL INFO
| Title: | propiconazole_RS_CONF240_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206787 |
| 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 | 1.731225 |
| Cl2 | C21 | 1.727603 |
| O3 | C9 | 1.427576 |
| O3 | C8 | 1.393099 |
| O4 | C10 | 1.415499 |
| O4 | C8 | 1.397512 |
| N5 | C12 | 1.436953 |
| N5 | C20 | 1.335931 |
| N5 | N6 | 1.334892 |
| N6 | C22 | 1.308327 |
| N7 | C22 | 1.348583 |
| N7 | C20 | 1.310683 |
| C8 | C12 | 1.538610 |
| C8 | C13 | 1.525666 |
| C9 | C10 | 1.521175 |
| C9 | C11 | 1.516859 |
| C9 | H23 | 1.098279 |
| C10 | H24 | 1.096068 |
| C10 | H25 | 1.089865 |
| C11 | C14 | 1.526093 |
| C11 | H27 | 1.095113 |
| C11 | H26 | 1.093185 |
| C12 | H28 | 1.089974 |
| C12 | H29 | 1.087666 |
| C13 | C15 | 1.394237 |
| C13 | C16 | 1.391403 |
| C14 | C17 | 1.522562 |
| C14 | H30 | 1.094030 |
| C14 | H31 | 1.092526 |
| C15 | C18 | 1.387052 |
| C16 | C19 | 1.384615 |
| C16 | H32 | 1.080841 |
| C17 | H35 | 1.091942 |
| C17 | H33 | 1.090998 |
| C17 | H34 | 1.090555 |
| C18 | C21 | 1.383550 |
| C18 | H36 | 1.081223 |
| C19 | C21 | 1.383220 |
| C19 | H37 | 1.081054 |
| C20 | H38 | 1.078500 |
| C22 | H39 | 1.079034 |
Solvation input
| CPCM Dielectric | -0.02412593Eh |
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 | -1817.04293610 | Eh |
| Nuclear Repulsion | 2160.64007427 | Eh |
| Electronic Energy | -3977.68301037 | Eh |
| One Electron Energy | -6786.73303025 | Eh |
| Two Electron Energy | 2809.05001988 | Eh |
| Potential Energy | -3628.94899568 | Eh |
| Kinetic Energy | 1811.90605958 | Eh |
| Virial Ratio | 2.00283507 | |
| Dispersion correction | -0.022223686 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.20155 | 39.56954 | 0.36798 |
| y | -19.10384 | 17.36420 | -1.73964 |
| z | 3.50688 | -3.87094 | -0.36406 |
| μ [Debye] | 4.61341 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.0429361 | Eh |
| Final Single Point Energy | -1817.06515979 | |
| CPCM Dielectric | -0.02412593 | Eh |
| Nuclear Repulsion | 2160.64007427 | Eh |
| Dispersion correction | -0.022223686 | Eh |
Report data
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