GENERAL INFO
| Title: | metconazole_trans_CONF10_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436231 |
| 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 | 1.734192 |
| O2 | C6 | 1.417099 |
| O2 | H38 | 0.969090 |
| N3 | C16 | 1.331508 |
| N3 | N4 | 1.337146 |
| N3 | C11 | 1.451913 |
| N4 | C21 | 1.310153 |
| N5 | C21 | 1.343416 |
| N5 | C16 | 1.313773 |
| C6 | C7 | 1.568627 |
| C6 | C8 | 1.545753 |
| C6 | C11 | 1.532920 |
| C7 | C9 | 1.554465 |
| C7 | C14 | 1.531985 |
| C7 | C13 | 1.529758 |
| C8 | C10 | 1.528889 |
| C8 | H23 | 1.095059 |
| C8 | C12 | 1.538187 |
| C9 | C10 | 1.529221 |
| C9 | H24 | 1.091359 |
| C9 | H25 | 1.093191 |
| C10 | H26 | 1.091459 |
| C10 | H27 | 1.090412 |
| C11 | H29 | 1.092107 |
| C11 | H28 | 1.086991 |
| C12 | H30 | 1.091548 |
| C12 | C15 | 1.502050 |
| C12 | H31 | 1.091880 |
| C13 | H34 | 1.088709 |
| C13 | H33 | 1.092182 |
| C13 | H32 | 1.091898 |
| C14 | H35 | 1.090597 |
| C14 | H37 | 1.091394 |
| C14 | H36 | 1.091953 |
| C15 | C18 | 1.393875 |
| C15 | C17 | 1.391115 |
| C16 | H39 | 1.078677 |
| C17 | C19 | 1.388333 |
| C17 | H40 | 1.083180 |
| C18 | C20 | 1.385472 |
| C18 | H41 | 1.084538 |
| C19 | C22 | 1.384449 |
| C19 | H42 | 1.081466 |
| C20 | C22 | 1.386998 |
| C20 | H43 | 1.081472 |
| C21 | H44 | 1.078435 |
Solvation input
| CPCM Dielectric | -0.02901205Eh |
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 | -1360.84030899 | Eh |
| Nuclear Repulsion | 1998.23122877 | Eh |
| Electronic Energy | -3359.07153777 | Eh |
| One Electron Energy | -5828.50037153 | Eh |
| Two Electron Energy | 2469.42883376 | Eh |
| Potential Energy | -2716.99147418 | Eh |
| Kinetic Energy | 1356.15116518 | Eh |
| Virial Ratio | 2.00345769 | |
| Dispersion correction | -0.026010251 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.06744 | 36.75371 | -1.31373 |
| y | -0.58625 | 1.24977 | 0.66351 |
| z | -7.99864 | 6.42855 | -1.57010 |
| μ [Debye] | 5.47009 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.84030899 | Eh |
| Final Single Point Energy | -1360.86631925 | |
| CPCM Dielectric | -0.02901205 | Eh |
| Nuclear Repulsion | 1998.23122877 | Eh |
| Dispersion correction | -0.026010251 | Eh |
Report data
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