GENERAL INFO
| Title: | metconazole_trans_CONF28_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465609 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C17H23ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734655 |
| O2 | H38 | 0.964632 |
| O2 | C6 | 1.427573 |
| N3 | C11 | 1.462011 |
| N3 | N4 | 1.335863 |
| N3 | C16 | 1.322525 |
| N4 | H45 | 1.022156 |
| N4 | C21 | 1.318820 |
| N5 | C16 | 1.324461 |
| N5 | C21 | 1.323438 |
| C6 | C11 | 1.525209 |
| C6 | C7 | 1.559542 |
| C6 | C8 | 1.563167 |
| C7 | C14 | 1.532143 |
| C7 | C13 | 1.523985 |
| C7 | C9 | 1.533249 |
| C8 | C10 | 1.546031 |
| C8 | H23 | 1.094036 |
| C8 | C12 | 1.536180 |
| C9 | C10 | 1.524842 |
| C9 | H25 | 1.091416 |
| C9 | H24 | 1.094710 |
| C10 | H26 | 1.092205 |
| C10 | H27 | 1.089698 |
| C11 | H28 | 1.086250 |
| C11 | H29 | 1.091318 |
| C12 | H31 | 1.091214 |
| C12 | H30 | 1.091822 |
| C12 | C15 | 1.503954 |
| C13 | H32 | 1.089359 |
| C13 | H33 | 1.091628 |
| C13 | H34 | 1.092368 |
| C14 | H36 | 1.091599 |
| C14 | H35 | 1.089956 |
| C14 | H37 | 1.091104 |
| C15 | C18 | 1.391160 |
| C15 | C17 | 1.393677 |
| C16 | H39 | 1.078192 |
| C17 | H40 | 1.083759 |
| C17 | C19 | 1.385528 |
| C18 | C20 | 1.388467 |
| C18 | H41 | 1.083125 |
| C19 | H42 | 1.081631 |
| C19 | C22 | 1.386843 |
| C20 | C22 | 1.384564 |
| C20 | H43 | 1.081659 |
| C21 | H44 | 1.077723 |
Solvation input
| CPCM Dielectric | -0.11974603Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| 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 | -1361.28878433 | Eh |
| Nuclear Repulsion | 2001.88407497 | Eh |
| Electronic Energy | -3363.17285930 | Eh |
| One Electron Energy | -5812.89009642 | Eh |
| Two Electron Energy | 2449.71723712 | Eh |
| Potential Energy | -2717.72740872 | Eh |
| Kinetic Energy | 1356.43862439 | Eh |
| Virial Ratio | 2.00357566 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.07882 | 33.78645 | -4.29236 |
| y | 0.75987 | -4.53799 | -3.77812 |
| z | 1.00150 | -0.07297 | 0.92853 |
| μ [Debye] | 14.72504 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.28878433 | Eh |
| Dispersion correction | -0.02596864 | Eh |
| Final Single Point Energy | -1361.31475297 | Eh |
| CPCM Dielectric | -0.11974603 | Eh |
| Nuclear Repulsion | 2001.88407497 | Eh |
Report data
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