GENERAL INFO
| Title: | difenoconazole_RS_CONF26_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209899 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.731964 |
| Cl2 | C27 | 1.732534 |
| O3 | C10 | 1.422721 |
| O3 | C9 | 1.385080 |
| O4 | C12 | 1.420552 |
| O4 | C9 | 1.401425 |
| O5 | C22 | 1.367044 |
| O5 | C19 | 1.363525 |
| N6 | C11 | 1.438627 |
| N6 | C20 | 1.335957 |
| N6 | N7 | 1.335364 |
| N7 | C21 | 1.307554 |
| N8 | C21 | 1.348134 |
| N8 | C20 | 1.309722 |
| C9 | C11 | 1.530959 |
| C9 | C13 | 1.530019 |
| C10 | C12 | 1.539050 |
| C10 | C14 | 1.508133 |
| C10 | H28 | 1.096431 |
| C11 | H30 | 1.090453 |
| C11 | H29 | 1.088939 |
| C12 | H32 | 1.092950 |
| C12 | H31 | 1.092210 |
| C13 | C16 | 1.393958 |
| C13 | C15 | 1.393123 |
| C14 | H34 | 1.091211 |
| C14 | H33 | 1.090477 |
| C14 | H35 | 1.090425 |
| C15 | C17 | 1.386825 |
| C16 | C18 | 1.382281 |
| C16 | H36 | 1.081579 |
| C17 | C19 | 1.385063 |
| C17 | H37 | 1.082223 |
| C18 | C19 | 1.384841 |
| C18 | H38 | 1.082020 |
| C20 | H39 | 1.078593 |
| C21 | H40 | 1.079134 |
| C22 | C23 | 1.389611 |
| C22 | C24 | 1.386975 |
| C23 | C25 | 1.385513 |
| C23 | H41 | 1.082618 |
| C24 | C26 | 1.385775 |
| C24 | H42 | 1.082333 |
| C25 | C27 | 1.386021 |
| C25 | H43 | 1.081505 |
| C26 | C27 | 1.385563 |
| C26 | H44 | 1.081392 |
Solvation input
| CPCM Dielectric | -0.02865042Eh |
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 | -2044.69548817 | Eh |
| Nuclear Repulsion | 2805.35425824 | Eh |
| Electronic Energy | -4850.04974641 | Eh |
| One Electron Energy | -8381.99463831 | Eh |
| Two Electron Energy | 3531.94489190 | Eh |
| Potential Energy | -4083.40144206 | Eh |
| Kinetic Energy | 2038.70595389 | Eh |
| Virial Ratio | 2.00293791 | |
| Dispersion correction | -0.025968010 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.52021 | -28.55413 | 1.96607 |
| y | 10.92662 | -8.88243 | 2.04419 |
| z | 2.58020 | -2.57880 | 0.00140 |
| μ [Debye] | 7.20910 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69548817 | Eh |
| Final Single Point Energy | -2044.72145618 | |
| CPCM Dielectric | -0.02865042 | Eh |
| Nuclear Repulsion | 2805.35425824 | Eh |
| Dispersion correction | -0.025968010 | Eh |
Report data
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