GENERAL INFO
| Title: | propiconazole_RS_CONF171_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206813 |
| 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 | 1.730920 |
| Cl2 | C21 | 1.727523 |
| O3 | C9 | 1.426281 |
| O3 | C8 | 1.393662 |
| O4 | C10 | 1.415591 |
| O4 | C8 | 1.398686 |
| N5 | C12 | 1.436659 |
| N5 | C20 | 1.335847 |
| N5 | N6 | 1.334701 |
| N6 | C22 | 1.308365 |
| N7 | C22 | 1.348549 |
| N7 | C20 | 1.310644 |
| C8 | C12 | 1.538507 |
| C8 | C13 | 1.526035 |
| C9 | C10 | 1.519581 |
| C9 | C11 | 1.515052 |
| C9 | H23 | 1.097206 |
| C10 | H24 | 1.096502 |
| C10 | H25 | 1.090492 |
| C11 | C14 | 1.526964 |
| C11 | H27 | 1.094169 |
| C11 | H26 | 1.093907 |
| C12 | H28 | 1.089930 |
| C12 | H29 | 1.087763 |
| C13 | C15 | 1.394227 |
| C13 | C16 | 1.391464 |
| C14 | C17 | 1.522253 |
| C14 | H31 | 1.094496 |
| C14 | H30 | 1.092418 |
| C15 | C18 | 1.387059 |
| C16 | C19 | 1.384615 |
| C16 | H32 | 1.080878 |
| C17 | H35 | 1.091958 |
| C17 | H33 | 1.091225 |
| C17 | H34 | 1.090900 |
| C18 | C21 | 1.383495 |
| C18 | H36 | 1.081241 |
| C19 | C21 | 1.383271 |
| C19 | H37 | 1.081069 |
| C20 | H38 | 1.078528 |
| C22 | H39 | 1.079011 |
Solvation input
| CPCM Dielectric | -0.02435784Eh |
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 | -1817.04390012 | Eh |
| Nuclear Repulsion | 2156.93436170 | Eh |
| Electronic Energy | -3973.97826182 | Eh |
| One Electron Energy | -6779.30446955 | Eh |
| Two Electron Energy | 2805.32620773 | Eh |
| Potential Energy | -3628.94793602 | Eh |
| Kinetic Energy | 1811.90403590 | Eh |
| Virial Ratio | 2.00283672 | |
| Dispersion correction | -0.021978157 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.39359 | 37.66978 | 0.27619 |
| y | -20.74645 | 19.03008 | -1.71637 |
| z | 3.55781 | -3.88324 | -0.32543 |
| μ [Debye] | 4.49553 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04390012 | Eh |
| Final Single Point Energy | -1817.06587828 | |
| CPCM Dielectric | -0.02435784 | Eh |
| Nuclear Repulsion | 2156.9343617 | Eh |
| Dispersion correction | -0.021978157 | Eh |
Report data
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