GENERAL INFO
| Title: | metconazole_trans_CONF113_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436229 |
| 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 | 1.734458 |
| O2 | C6 | 1.410521 |
| O2 | H38 | 0.964578 |
| N3 | C11 | 1.451544 |
| N3 | N4 | 1.336323 |
| N3 | C16 | 1.332124 |
| N4 | C21 | 1.307874 |
| N5 | C16 | 1.313872 |
| N5 | C21 | 1.344066 |
| C6 | C11 | 1.538651 |
| C6 | C7 | 1.557261 |
| C6 | C8 | 1.549383 |
| C7 | C13 | 1.534801 |
| C7 | C9 | 1.537841 |
| C7 | C14 | 1.526303 |
| C8 | H23 | 1.093797 |
| C8 | C12 | 1.531008 |
| C8 | C10 | 1.534180 |
| C9 | H25 | 1.092936 |
| C9 | C10 | 1.540290 |
| C9 | H24 | 1.091289 |
| C10 | H26 | 1.092948 |
| C10 | H27 | 1.090145 |
| C11 | H28 | 1.092025 |
| C11 | H29 | 1.088617 |
| C12 | C15 | 1.502927 |
| C12 | H30 | 1.092362 |
| C12 | H31 | 1.095115 |
| C13 | H32 | 1.090745 |
| C13 | H33 | 1.092261 |
| C13 | H34 | 1.090208 |
| C14 | H35 | 1.092033 |
| C14 | H37 | 1.088381 |
| C14 | H36 | 1.092394 |
| C15 | C18 | 1.391342 |
| C15 | C17 | 1.393380 |
| C16 | H39 | 1.076211 |
| C17 | C19 | 1.385918 |
| C17 | H40 | 1.083622 |
| C18 | C20 | 1.388290 |
| C18 | H41 | 1.083109 |
| C19 | C22 | 1.386460 |
| C19 | H42 | 1.081493 |
| C20 | C22 | 1.384723 |
| C20 | H43 | 1.081500 |
| C21 | H44 | 1.078769 |
Solvation input
| CPCM Dielectric | -0.03462325Eh |
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 | -1360.83848078 | Eh |
| Nuclear Repulsion | 1948.26781924 | Eh |
| Electronic Energy | -3309.10630002 | Eh |
| One Electron Energy | -5728.11242368 | Eh |
| Two Electron Energy | 2419.00612367 | Eh |
| Potential Energy | -2716.98241433 | Eh |
| Kinetic Energy | 1356.14393355 | Eh |
| Virial Ratio | 2.00346169 | |
| Dispersion correction | -0.025125401 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.40556 | 26.42879 | 1.02323 |
| y | -11.47440 | 12.11512 | 0.64072 |
| z | -3.40144 | 3.50373 | 0.10229 |
| μ [Debye] | 3.07966 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.83848078 | Eh |
| Final Single Point Energy | -1360.86360618 | |
| CPCM Dielectric | -0.03462325 | Eh |
| Nuclear Repulsion | 1948.26781924 | Eh |
| Dispersion correction | -0.025125401 | Eh |
Report data
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