GENERAL INFO
| Title: | metconazole_cis_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207775 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H22ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734315 |
| O2 | C6 | 1.410444 |
| O2 | H38 | 0.968621 |
| N3 | C11 | 1.449504 |
| N3 | N4 | 1.335432 |
| N3 | C16 | 1.332054 |
| N4 | C21 | 1.311148 |
| N5 | C21 | 1.344003 |
| N5 | C16 | 1.314635 |
| C6 | C7 | 1.564599 |
| C6 | C8 | 1.543362 |
| C6 | C11 | 1.533127 |
| C7 | C9 | 1.546503 |
| C7 | C13 | 1.531893 |
| C7 | C14 | 1.526728 |
| C8 | C10 | 1.533525 |
| C8 | C12 | 1.531660 |
| C8 | H23 | 1.094428 |
| C9 | C10 | 1.534369 |
| C9 | H24 | 1.091402 |
| C9 | H25 | 1.091002 |
| C10 | H26 | 1.092030 |
| C10 | H27 | 1.090698 |
| C11 | H29 | 1.089620 |
| C11 | H28 | 1.088112 |
| C12 | C15 | 1.503736 |
| C12 | H30 | 1.095117 |
| C12 | H31 | 1.091222 |
| C13 | H33 | 1.091856 |
| C13 | H34 | 1.091481 |
| C13 | H32 | 1.091065 |
| C14 | H37 | 1.092935 |
| C14 | H36 | 1.090318 |
| C14 | H35 | 1.090006 |
| C15 | C18 | 1.393999 |
| C15 | C17 | 1.391892 |
| C16 | H39 | 1.078783 |
| C17 | C19 | 1.388261 |
| C17 | H40 | 1.083442 |
| C18 | C20 | 1.385519 |
| C18 | H41 | 1.083690 |
| C19 | C22 | 1.384464 |
| C19 | H42 | 1.081787 |
| C20 | C22 | 1.386623 |
| C20 | H43 | 1.081838 |
| C21 | H44 | 1.078925 |
Solvation input
| CPCM Dielectric | -0.02315433Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -1360.85402739 | Eh |
| Nuclear Repulsion | 2016.72554163 | Eh |
| Electronic Energy | -3377.57956901 | Eh |
| One Electron Energy | -5865.64187565 | Eh |
| Two Electron Energy | 2488.06230664 | Eh |
| Potential Energy | -2716.99272739 | Eh |
| Kinetic Energy | 1356.13870000 | Eh |
| Virial Ratio | 2.00347702 | |
| Dispersion correction | -0.026359595 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.93256 | 36.09777 | -0.83479 |
| y | 1.86900 | -1.05065 | 0.81835 |
| z | 1.71945 | -0.52286 | 1.19659 |
| μ [Debye] | 4.25202 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85402739 | Eh |
| Final Single Point Energy | -1360.88038698 | |
| CPCM Dielectric | -0.02315433 | Eh |
| Nuclear Repulsion | 2016.72554163 | Eh |
| Dispersion correction | -0.026359595 | Eh |
Report data
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