GENERAL INFO
| Title: | metconazole_cis_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466576 |
| 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 | 1.734136 |
| O2 | H38 | 0.964139 |
| O2 | C6 | 1.417662 |
| N3 | C16 | 1.323046 |
| N3 | N4 | 1.335272 |
| N3 | C11 | 1.458599 |
| N4 | C21 | 1.320169 |
| N4 | H45 | 1.018084 |
| N5 | C16 | 1.323981 |
| N5 | C21 | 1.321690 |
| C6 | C7 | 1.558530 |
| C6 | C8 | 1.545291 |
| C6 | C11 | 1.524034 |
| C7 | C14 | 1.526913 |
| C7 | C13 | 1.531432 |
| C7 | C9 | 1.542030 |
| C8 | C10 | 1.539969 |
| C8 | H23 | 1.093916 |
| C8 | C12 | 1.529454 |
| C9 | H25 | 1.094362 |
| C9 | H24 | 1.091036 |
| C9 | C10 | 1.537580 |
| C10 | H27 | 1.089483 |
| C10 | H26 | 1.091847 |
| C11 | H28 | 1.086757 |
| C11 | H29 | 1.091281 |
| C12 | C15 | 1.504289 |
| C12 | H31 | 1.093458 |
| C12 | H30 | 1.090695 |
| C13 | H32 | 1.090684 |
| C13 | H33 | 1.091258 |
| C13 | H34 | 1.091700 |
| C14 | H36 | 1.092149 |
| C14 | H35 | 1.091242 |
| C14 | H37 | 1.090264 |
| C15 | C18 | 1.393463 |
| C15 | C17 | 1.390975 |
| C16 | H39 | 1.078564 |
| C17 | C19 | 1.387947 |
| C17 | H40 | 1.083136 |
| C18 | H41 | 1.083668 |
| C18 | C20 | 1.385518 |
| C19 | H42 | 1.081623 |
| C19 | C22 | 1.383892 |
| C20 | H43 | 1.081628 |
| C20 | C22 | 1.386458 |
| C21 | H44 | 1.078272 |
Solvation input
| CPCM Dielectric | -0.10615153Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1361.29618575 | Eh |
| Nuclear Repulsion | 1972.56547309 | Eh |
| Electronic Energy | -3333.86165884 | Eh |
| One Electron Energy | -5755.00815257 | Eh |
| Two Electron Energy | 2421.14649373 | Eh |
| Potential Energy | -2717.74443214 | Eh |
| Kinetic Energy | 1356.44824640 | Eh |
| Virial Ratio | 2.00357400 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.53235 | 24.90396 | -3.62839 |
| y | -13.08060 | 7.73946 | -5.34114 |
| z | -5.15797 | 3.31300 | -1.84497 |
| μ [Debye] | 17.06925 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29618575 | Eh |
| Dispersion correction | -0.02603863 | Eh |
| Final Single Point Energy | -1361.32222437 | Eh |
| CPCM Dielectric | -0.10615153 | Eh |
| Nuclear Repulsion | 1972.56547309 | Eh |
Report data
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