GENERAL INFO
| Title: | metconazole_trans_CONF44_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466644 |
| 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 | 1.734342 |
| O2 | C6 | 1.425299 |
| O2 | H38 | 0.966520 |
| N3 | C11 | 1.461290 |
| N3 | N4 | 1.336568 |
| N3 | C16 | 1.322336 |
| N4 | H45 | 1.020215 |
| N4 | C21 | 1.318967 |
| N5 | C16 | 1.325273 |
| N5 | C21 | 1.322965 |
| C6 | C11 | 1.528852 |
| C6 | C7 | 1.573637 |
| C6 | C8 | 1.541171 |
| C7 | C9 | 1.552812 |
| C7 | C14 | 1.531326 |
| C7 | C13 | 1.528984 |
| C8 | C10 | 1.529188 |
| C8 | C12 | 1.537882 |
| C8 | H23 | 1.094541 |
| C9 | C10 | 1.527942 |
| C9 | H24 | 1.091166 |
| C9 | H25 | 1.092493 |
| C10 | H26 | 1.091043 |
| C10 | H27 | 1.090837 |
| C11 | H28 | 1.086177 |
| C11 | H29 | 1.092152 |
| C12 | H30 | 1.091143 |
| C12 | C15 | 1.502210 |
| C12 | H31 | 1.091547 |
| C13 | H34 | 1.090698 |
| C13 | H32 | 1.090921 |
| C13 | H33 | 1.093756 |
| C14 | H37 | 1.091071 |
| C14 | H35 | 1.090387 |
| C14 | H36 | 1.092030 |
| C15 | C17 | 1.390847 |
| C15 | C18 | 1.393735 |
| C16 | H39 | 1.078372 |
| C17 | H40 | 1.083217 |
| C17 | C19 | 1.388565 |
| C18 | H41 | 1.084303 |
| C18 | C20 | 1.385794 |
| C19 | H42 | 1.081613 |
| C19 | C22 | 1.384501 |
| C20 | H43 | 1.081745 |
| C20 | C22 | 1.386790 |
| C21 | H44 | 1.077783 |
Solvation input
| CPCM Dielectric | -0.12566649Eh |
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 | -1361.28834155 | Eh |
| Nuclear Repulsion | 2017.93410690 | Eh |
| Electronic Energy | -3379.22244846 | Eh |
| One Electron Energy | -5845.02898684 | Eh |
| Two Electron Energy | 2465.80653839 | Eh |
| Potential Energy | -2717.72410251 | Eh |
| Kinetic Energy | 1356.43576096 | Eh |
| Virial Ratio | 2.00357745 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.01173 | 35.70570 | -5.30603 |
| y | 3.17231 | -7.29411 | -4.12180 |
| z | 2.60755 | -2.49141 | 0.11614 |
| μ [Debye] | 17.08056 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.28834155 | Eh |
| Dispersion correction | -0.02657789 | Eh |
| Final Single Point Energy | -1361.31491944 | Eh |
| CPCM Dielectric | -0.12566649 | Eh |
| Nuclear Repulsion | 2017.9341069 | Eh |
Report data
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