GENERAL INFO
| Title: | metconazole_trans_CONF29_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436220 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H22ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734316 |
| O2 | C6 | 1.419034 |
| O2 | H38 | 0.963210 |
| N3 | N4 | 1.336450 |
| N3 | C11 | 1.446487 |
| N3 | C16 | 1.333193 |
| N4 | C21 | 1.308585 |
| N5 | C21 | 1.345623 |
| N5 | C16 | 1.312764 |
| C6 | C11 | 1.534184 |
| C6 | C7 | 1.565607 |
| C6 | C8 | 1.543693 |
| C7 | C14 | 1.532884 |
| C7 | C9 | 1.554164 |
| C7 | C13 | 1.529892 |
| C8 | C12 | 1.537001 |
| C8 | H23 | 1.096527 |
| C8 | C10 | 1.530414 |
| C9 | H25 | 1.093210 |
| C9 | H24 | 1.091265 |
| C9 | C10 | 1.529661 |
| C10 | H27 | 1.090722 |
| C10 | H26 | 1.091123 |
| C11 | H28 | 1.086851 |
| C11 | H29 | 1.090987 |
| C12 | C15 | 1.502593 |
| C12 | H30 | 1.090856 |
| C12 | H31 | 1.090345 |
| C13 | H34 | 1.088760 |
| C13 | H33 | 1.092761 |
| C13 | H32 | 1.091709 |
| C14 | H36 | 1.091809 |
| C14 | H35 | 1.090146 |
| C14 | H37 | 1.091379 |
| C15 | C17 | 1.391177 |
| C15 | C18 | 1.394235 |
| C16 | H39 | 1.078104 |
| C17 | C19 | 1.388497 |
| C17 | H40 | 1.083254 |
| C18 | H41 | 1.083965 |
| C18 | C20 | 1.385516 |
| C19 | C22 | 1.384392 |
| C19 | H42 | 1.081529 |
| C20 | C22 | 1.387009 |
| C20 | H43 | 1.081526 |
| C21 | H44 | 1.078753 |
Solvation input
| CPCM Dielectric | -0.02886293Eh |
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 | -1360.83917418 | Eh |
| Nuclear Repulsion | 1986.98350444 | Eh |
| Electronic Energy | -3347.82267861 | Eh |
| One Electron Energy | -5805.95466171 | Eh |
| Two Electron Energy | 2458.13198310 | Eh |
| Potential Energy | -2716.99294287 | Eh |
| Kinetic Energy | 1356.15376870 | Eh |
| Virial Ratio | 2.00345492 | |
| Dispersion correction | -0.025808329 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.50263 | 35.73140 | -1.77123 |
| y | -1.71369 | 2.42819 | 0.71449 |
| z | -6.93279 | 6.28572 | -0.64707 |
| μ [Debye] | 5.12565 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.83917418 | Eh |
| Final Single Point Energy | -1360.86498251 | |
| CPCM Dielectric | -0.02886293 | Eh |
| Nuclear Repulsion | 1986.98350444 | Eh |
| Dispersion correction | -0.025808329 | Eh |
Report data
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