GENERAL INFO
| Title: | metconazole_cis_CONF35_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436290 |
| 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 | 1.734109 |
| O2 | C6 | 1.413777 |
| O2 | H38 | 0.963300 |
| N3 | C16 | 1.334731 |
| N3 | N4 | 1.335499 |
| N3 | C11 | 1.447194 |
| N4 | C21 | 1.309428 |
| N5 | C16 | 1.312985 |
| N5 | C21 | 1.346534 |
| C6 | C7 | 1.558476 |
| C6 | C8 | 1.548580 |
| C6 | C11 | 1.525902 |
| C7 | C9 | 1.539326 |
| C7 | C14 | 1.526001 |
| C7 | C13 | 1.531305 |
| C8 | C10 | 1.543243 |
| C8 | H23 | 1.094623 |
| C8 | C12 | 1.530630 |
| C9 | C10 | 1.535874 |
| C9 | H25 | 1.095233 |
| C9 | H24 | 1.091365 |
| C10 | H27 | 1.090090 |
| C10 | H26 | 1.092026 |
| C11 | H29 | 1.091613 |
| C11 | H28 | 1.087095 |
| C12 | H30 | 1.091490 |
| C12 | H31 | 1.093806 |
| C12 | C15 | 1.503470 |
| C13 | H33 | 1.090924 |
| C13 | H34 | 1.091311 |
| C13 | H32 | 1.092047 |
| C14 | H36 | 1.090006 |
| C14 | H35 | 1.090161 |
| C14 | H37 | 1.092692 |
| C15 | C17 | 1.391589 |
| C15 | C18 | 1.393838 |
| C16 | H39 | 1.077490 |
| C17 | C19 | 1.387970 |
| C17 | H40 | 1.083344 |
| C18 | H41 | 1.083973 |
| C18 | C20 | 1.385846 |
| C19 | C22 | 1.384542 |
| C19 | H42 | 1.081823 |
| C20 | H43 | 1.081847 |
| C20 | C22 | 1.386622 |
| C21 | H44 | 1.079163 |
Solvation input
| CPCM Dielectric | -0.02691978Eh |
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 | -1360.85390651 | Eh |
| Nuclear Repulsion | 1949.40017611 | Eh |
| Electronic Energy | -3310.25408262 | Eh |
| One Electron Energy | -5730.64879398 | Eh |
| Two Electron Energy | 2420.39471136 | Eh |
| Potential Energy | -2716.98333900 | Eh |
| Kinetic Energy | 1356.12943249 | Eh |
| Virial Ratio | 2.00348379 | |
| Dispersion correction | -0.025282922 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.81574 | 27.89727 | 0.08153 |
| y | -8.77032 | 10.06396 | 1.29364 |
| z | -0.84260 | 0.93815 | 0.09555 |
| μ [Debye] | 3.30363 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85390651 | Eh |
| Final Single Point Energy | -1360.87918943 | |
| CPCM Dielectric | -0.02691978 | Eh |
| Nuclear Repulsion | 1949.40017611 | Eh |
| Dispersion correction | -0.025282922 | Eh |
Report data
This HTML file
