GENERAL INFO
| Title: | imibenconazole_trans_CONF6_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436737 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.730089 |
| Cl2 | C21 | 1.733147 |
| Cl3 | C24 | 1.729743 |
| S4 | C11 | 1.750765 |
| S4 | C10 | 1.817333 |
| N5 | C18 | 1.335236 |
| N5 | N7 | 1.335314 |
| N5 | C9 | 1.434446 |
| N6 | C11 | 1.259406 |
| N6 | C15 | 1.384799 |
| N7 | C25 | 1.306991 |
| N8 | C25 | 1.347929 |
| N8 | C18 | 1.308312 |
| C9 | H26 | 1.090885 |
| C9 | C11 | 1.515305 |
| C9 | H27 | 1.090431 |
| C10 | C12 | 1.499431 |
| C10 | H28 | 1.088550 |
| C10 | H29 | 1.091440 |
| C12 | C14 | 1.392079 |
| C12 | C13 | 1.390092 |
| C13 | H30 | 1.081592 |
| C13 | C16 | 1.387401 |
| C14 | H31 | 1.083197 |
| C14 | C17 | 1.385241 |
| C15 | C20 | 1.395445 |
| C15 | C19 | 1.395715 |
| C16 | H32 | 1.081464 |
| C16 | C21 | 1.384667 |
| C17 | C21 | 1.386977 |
| C17 | H33 | 1.081385 |
| C18 | H34 | 1.078812 |
| C19 | C22 | 1.385077 |
| C20 | C23 | 1.381538 |
| C20 | H35 | 1.081542 |
| C22 | H36 | 1.081099 |
| C22 | C24 | 1.383409 |
| C23 | H37 | 1.081054 |
| C23 | C24 | 1.386065 |
| C25 | H38 | 1.078409 |
Solvation input
| CPCM Dielectric | -0.02933277Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.52953630 | Eh |
| Nuclear Repulsion | 2784.12307435 | Eh |
| Electronic Energy | -5437.65261065 | Eh |
| One Electron Energy | -9184.30819718 | Eh |
| Two Electron Energy | 3746.65558653 | Eh |
| Potential Energy | -5300.76479641 | Eh |
| Kinetic Energy | 2647.23526011 | Eh |
| Virial Ratio | 2.00237768 | |
| Dispersion correction | -0.025599867 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.08265 | 8.39538 | -0.68727 |
| y | 11.58520 | -9.54843 | 2.03677 |
| z | 2.50571 | -3.50684 | -1.00113 |
| μ [Debye] | 6.02735 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5295363 | Eh |
| Final Single Point Energy | -2653.55513617 | |
| CPCM Dielectric | -0.02933277 | Eh |
| Nuclear Repulsion | 2784.12307435 | Eh |
| Dispersion correction | -0.025599867 | Eh |
Report data
This HTML file
