GENERAL INFO
| Title: | metconazole_trans_CONF9_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207664 |
| 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 | 1.735333 |
| O2 | C6 | 1.408658 |
| O2 | H38 | 0.970583 |
| N3 | C11 | 1.451322 |
| N3 | N4 | 1.337414 |
| N3 | C16 | 1.329052 |
| N4 | C21 | 1.310375 |
| N5 | C21 | 1.341768 |
| N5 | C16 | 1.314164 |
| C6 | C7 | 1.565320 |
| C6 | C8 | 1.544192 |
| C6 | C11 | 1.541086 |
| C7 | C9 | 1.541130 |
| C7 | C13 | 1.533137 |
| C7 | C14 | 1.527515 |
| C8 | C10 | 1.530308 |
| C8 | C12 | 1.530035 |
| C8 | H23 | 1.094272 |
| C9 | C10 | 1.540666 |
| C9 | H25 | 1.092732 |
| C9 | H24 | 1.091359 |
| C10 | H26 | 1.093037 |
| C10 | H27 | 1.089795 |
| C11 | H28 | 1.090015 |
| C11 | H29 | 1.089592 |
| C12 | C15 | 1.502904 |
| C12 | H31 | 1.093322 |
| C12 | H30 | 1.092478 |
| C13 | H32 | 1.091342 |
| C13 | H34 | 1.090448 |
| C13 | H33 | 1.090180 |
| C14 | H36 | 1.092072 |
| C14 | H35 | 1.091559 |
| C14 | H37 | 1.089546 |
| C15 | C17 | 1.393480 |
| C15 | C18 | 1.391237 |
| C16 | H39 | 1.078408 |
| C17 | C19 | 1.386005 |
| C17 | H40 | 1.083476 |
| C18 | C20 | 1.388187 |
| C18 | H41 | 1.083033 |
| C19 | C22 | 1.386309 |
| C19 | H42 | 1.081437 |
| C20 | C22 | 1.384559 |
| C20 | H43 | 1.081366 |
| C21 | H44 | 1.078317 |
Solvation input
| CPCM Dielectric | -0.03067720Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1360.84214995 | Eh |
| Nuclear Repulsion | 1950.64414304 | Eh |
| Electronic Energy | -3311.48629299 | Eh |
| One Electron Energy | -5733.35411141 | Eh |
| Two Electron Energy | 2421.86781842 | Eh |
| Potential Energy | -2716.99778087 | Eh |
| Kinetic Energy | 1356.15563092 | Eh |
| Virial Ratio | 2.00345574 | |
| Dispersion correction | -0.025013535 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.94371 | 26.63714 | -0.30657 |
| y | -11.54504 | 11.64950 | 0.10446 |
| z | -6.60422 | 5.07070 | -1.53352 |
| μ [Debye] | 3.98389 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.84214995 | Eh |
| Final Single Point Energy | -1360.86716348 | |
| CPCM Dielectric | -0.0306772 | Eh |
| Nuclear Repulsion | 1950.64414304 | Eh |
| Dispersion correction | -0.025013535 | Eh |
Report data
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