GENERAL INFO
| Title: | metconazole_cis_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207773 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H22ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734767 |
| O2 | C6 | 1.410216 |
| O2 | H38 | 0.969327 |
| N3 | C11 | 1.448843 |
| N3 | N4 | 1.335693 |
| N3 | C16 | 1.331986 |
| N4 | C21 | 1.310884 |
| N5 | C21 | 1.343590 |
| N5 | C16 | 1.314319 |
| C6 | C7 | 1.560444 |
| C6 | C8 | 1.545866 |
| C6 | C11 | 1.532769 |
| C7 | C9 | 1.536173 |
| C7 | C13 | 1.531177 |
| C7 | C14 | 1.525864 |
| C8 | C10 | 1.542775 |
| C8 | C12 | 1.531694 |
| C8 | H23 | 1.094747 |
| C9 | C10 | 1.532853 |
| C9 | H24 | 1.091958 |
| C9 | H25 | 1.091943 |
| C10 | H26 | 1.090749 |
| C10 | H27 | 1.089924 |
| C11 | H29 | 1.092282 |
| C11 | H28 | 1.088010 |
| C12 | C15 | 1.503479 |
| C12 | H31 | 1.093897 |
| C12 | H30 | 1.090692 |
| C13 | H32 | 1.091823 |
| C13 | H33 | 1.091710 |
| C13 | H34 | 1.091204 |
| C14 | H37 | 1.092705 |
| C14 | H36 | 1.091175 |
| C14 | H35 | 1.090105 |
| C15 | C18 | 1.393896 |
| C15 | C17 | 1.391738 |
| C16 | H39 | 1.078653 |
| C17 | C19 | 1.388167 |
| C17 | H40 | 1.083290 |
| C18 | C20 | 1.385818 |
| C18 | H41 | 1.083983 |
| C19 | C22 | 1.384361 |
| C19 | H42 | 1.081785 |
| C20 | C22 | 1.386486 |
| C20 | H43 | 1.081747 |
| C21 | H44 | 1.078733 |
Solvation input
| CPCM Dielectric | -0.02537534Eh |
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 | -1360.85634766 | Eh |
| Nuclear Repulsion | 1950.80773880 | Eh |
| Electronic Energy | -3311.66408647 | Eh |
| One Electron Energy | -5733.77882204 | Eh |
| Two Electron Energy | 2422.11473557 | Eh |
| Potential Energy | -2716.99729162 | Eh |
| Kinetic Energy | 1356.14094396 | Eh |
| Virial Ratio | 2.00347707 | |
| Dispersion correction | -0.025162232 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.85659 | 28.69427 | -0.16232 |
| y | -9.93720 | 9.49881 | -0.43839 |
| z | -0.56627 | 1.48900 | 0.92273 |
| μ [Debye] | 2.62920 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85634766 | Eh |
| Final Single Point Energy | -1360.8815099 | |
| CPCM Dielectric | -0.02537534 | Eh |
| Nuclear Repulsion | 1950.8077388 | Eh |
| Dispersion correction | -0.025162232 | Eh |
Report data
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