GENERAL INFO
| Title: | imibenconazole_trans_CONF72_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436730 |
| 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 | 1.728107 |
| Cl2 | C21 | 1.733259 |
| Cl3 | C24 | 1.729126 |
| S4 | C11 | 1.753247 |
| S4 | C10 | 1.816677 |
| N5 | N7 | 1.334538 |
| N5 | C9 | 1.440379 |
| N5 | C18 | 1.333530 |
| N6 | C15 | 1.390590 |
| N6 | C11 | 1.263941 |
| N7 | C25 | 1.306734 |
| N8 | C25 | 1.346122 |
| N8 | C18 | 1.308749 |
| C9 | H26 | 1.089447 |
| C9 | H27 | 1.089734 |
| C9 | C11 | 1.513148 |
| C10 | H28 | 1.092128 |
| C10 | H29 | 1.088304 |
| C10 | C12 | 1.500671 |
| C12 | C14 | 1.392143 |
| C12 | C13 | 1.389749 |
| C13 | H30 | 1.082220 |
| C13 | C16 | 1.387510 |
| C14 | C17 | 1.385741 |
| C14 | H31 | 1.083008 |
| C15 | C19 | 1.394885 |
| C15 | C20 | 1.394127 |
| C16 | C21 | 1.384659 |
| C16 | H32 | 1.081455 |
| C17 | H33 | 1.081375 |
| C17 | C21 | 1.386630 |
| C18 | H34 | 1.079328 |
| C19 | C22 | 1.386092 |
| C20 | H35 | 1.082333 |
| C20 | C23 | 1.382306 |
| C22 | C24 | 1.383632 |
| C22 | H36 | 1.081083 |
| C23 | C24 | 1.386477 |
| C23 | H37 | 1.080918 |
| C25 | H38 | 1.078367 |
Solvation input
| CPCM Dielectric | -0.02734797Eh |
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 | -2653.52879697 | Eh |
| Nuclear Repulsion | 2751.61203222 | Eh |
| Electronic Energy | -5405.14082919 | Eh |
| One Electron Energy | -9117.94360590 | Eh |
| Two Electron Energy | 3712.80277671 | Eh |
| Potential Energy | -5300.77996940 | Eh |
| Kinetic Energy | 2647.25117242 | Eh |
| Virial Ratio | 2.00237137 | |
| Dispersion correction | -0.024559013 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.18611 | 7.69930 | -0.48681 |
| y | 15.28335 | -15.76184 | -0.47849 |
| z | -1.47274 | 2.27840 | 0.80567 |
| μ [Debye] | 2.68402 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52879697 | Eh |
| Final Single Point Energy | -2653.55335599 | |
| CPCM Dielectric | -0.02734797 | Eh |
| Nuclear Repulsion | 2751.61203222 | Eh |
| Dispersion correction | -0.024559013 | Eh |
Report data
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