GENERAL INFO
| Title: | propiconazole_RS_CONF277_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206781 |
| 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 | 1.731219 |
| Cl2 | C21 | 1.727548 |
| O3 | C9 | 1.421658 |
| O3 | C8 | 1.387624 |
| O4 | C10 | 1.418429 |
| O4 | C8 | 1.403727 |
| N5 | C12 | 1.437567 |
| N5 | C20 | 1.336576 |
| N5 | N6 | 1.334487 |
| N6 | C22 | 1.307750 |
| N7 | C22 | 1.348780 |
| N7 | C20 | 1.310435 |
| C8 | C12 | 1.536049 |
| C8 | C13 | 1.527433 |
| C9 | C10 | 1.520923 |
| C9 | C11 | 1.515141 |
| C9 | H23 | 1.098002 |
| C10 | H24 | 1.096194 |
| C10 | H25 | 1.090677 |
| C11 | C14 | 1.526681 |
| C11 | H27 | 1.094027 |
| C11 | H26 | 1.093828 |
| C12 | H29 | 1.089791 |
| C12 | H28 | 1.087886 |
| C13 | C15 | 1.394490 |
| C13 | C16 | 1.392111 |
| C14 | C17 | 1.522315 |
| C14 | H31 | 1.094501 |
| C14 | H30 | 1.092423 |
| C15 | C18 | 1.387419 |
| C16 | C19 | 1.384366 |
| C16 | H32 | 1.080419 |
| C17 | H35 | 1.091891 |
| C17 | H33 | 1.091411 |
| C17 | H34 | 1.090938 |
| C18 | C21 | 1.383287 |
| C18 | H36 | 1.081164 |
| C19 | C21 | 1.383260 |
| C19 | H37 | 1.081092 |
| C20 | H38 | 1.078565 |
| C22 | H39 | 1.079086 |
Solvation input
| CPCM Dielectric | -0.02414102Eh |
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 | -1817.04369949 | Eh |
| Nuclear Repulsion | 2161.36351352 | Eh |
| Electronic Energy | -3978.40721301 | Eh |
| One Electron Energy | -6788.18854218 | Eh |
| Two Electron Energy | 2809.78132917 | Eh |
| Potential Energy | -3628.95102040 | Eh |
| Kinetic Energy | 1811.90732091 | Eh |
| Virial Ratio | 2.00283479 | |
| Dispersion correction | -0.021880676 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.14744 | 34.79182 | 0.64438 |
| y | -13.74104 | 13.07101 | -0.67003 |
| z | 13.38378 | -11.99006 | 1.39372 |
| μ [Debye] | 4.25826 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04369949 | Eh |
| Final Single Point Energy | -1817.06558017 | |
| CPCM Dielectric | -0.02414102 | Eh |
| Nuclear Repulsion | 2161.36351352 | Eh |
| Dispersion correction | -0.021880676 | Eh |
Report data
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