GENERAL INFO
| Title: | metconazole_trans_CONF4_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207673 |
| 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 | 1.735978 |
| O2 | C6 | 1.408450 |
| O2 | H38 | 0.970314 |
| N3 | C11 | 1.452190 |
| N3 | N4 | 1.338779 |
| N3 | C16 | 1.331224 |
| N4 | C21 | 1.310110 |
| N5 | C21 | 1.342668 |
| N5 | C16 | 1.314123 |
| C6 | C7 | 1.564358 |
| C6 | C8 | 1.552632 |
| C6 | C11 | 1.541198 |
| C7 | C13 | 1.534242 |
| C7 | C9 | 1.531372 |
| C7 | C14 | 1.526088 |
| C8 | C10 | 1.542456 |
| C8 | C12 | 1.527037 |
| C8 | H23 | 1.093298 |
| C9 | C10 | 1.536313 |
| C9 | H25 | 1.093087 |
| C9 | H24 | 1.091201 |
| C10 | H26 | 1.092464 |
| C10 | H27 | 1.090271 |
| C11 | H28 | 1.089452 |
| C11 | H29 | 1.089056 |
| C12 | C15 | 1.506047 |
| C12 | H30 | 1.096096 |
| C12 | H31 | 1.093182 |
| C13 | H32 | 1.091511 |
| C13 | H34 | 1.090506 |
| C13 | H33 | 1.089650 |
| C14 | H35 | 1.091640 |
| C14 | H36 | 1.091496 |
| C14 | H37 | 1.090428 |
| C15 | C18 | 1.393021 |
| C15 | C17 | 1.392750 |
| C16 | H39 | 1.078302 |
| C17 | C19 | 1.387526 |
| C17 | H40 | 1.081237 |
| C18 | C20 | 1.385377 |
| C18 | H41 | 1.083271 |
| C19 | C22 | 1.384418 |
| C19 | H42 | 1.081771 |
| C20 | C22 | 1.384507 |
| C20 | H43 | 1.081472 |
| C21 | H44 | 1.077956 |
Solvation input
| CPCM Dielectric | -0.02956277Eh |
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 | -1360.83709281 | Eh |
| Nuclear Repulsion | 2081.04930364 | Eh |
| Electronic Energy | -3441.88639646 | Eh |
| One Electron Energy | -5994.70305978 | Eh |
| Two Electron Energy | 2552.81666333 | Eh |
| Potential Energy | -2716.98757468 | Eh |
| Kinetic Energy | 1356.15048187 | Eh |
| Virial Ratio | 2.00345582 | |
| Dispersion correction | -0.028978346 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -42.37071 | 40.14269 | -2.22801 |
| y | 5.05566 | -4.09008 | 0.96558 |
| z | -6.67080 | 5.01683 | -1.65397 |
| μ [Debye] | 7.46788 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.83709281 | Eh |
| Final Single Point Energy | -1360.86607116 | |
| CPCM Dielectric | -0.02956277 | Eh |
| Nuclear Repulsion | 2081.04930364 | Eh |
| Dispersion correction | -0.028978346 | Eh |
Report data
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