GENERAL INFO
| Title: | imibenconazole_cis_CONF99_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436890 |
| 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 | 1.730155 |
| Cl2 | C21 | 1.732200 |
| Cl3 | C24 | 1.730592 |
| S4 | C10 | 1.819528 |
| S4 | C11 | 1.746251 |
| N5 | C9 | 1.434769 |
| N5 | C18 | 1.334125 |
| N5 | N7 | 1.334845 |
| N6 | C11 | 1.265577 |
| N6 | C15 | 1.389761 |
| N7 | C25 | 1.306719 |
| N8 | C18 | 1.308008 |
| N8 | C25 | 1.346883 |
| C9 | H27 | 1.090916 |
| C9 | C11 | 1.514289 |
| C9 | H26 | 1.090950 |
| C10 | C12 | 1.497702 |
| C10 | H29 | 1.088647 |
| C10 | H28 | 1.089352 |
| C12 | C13 | 1.391921 |
| C12 | C14 | 1.390361 |
| C13 | C16 | 1.385043 |
| C13 | H30 | 1.082908 |
| C14 | C17 | 1.387232 |
| C14 | H31 | 1.082797 |
| C15 | C20 | 1.394420 |
| C15 | C19 | 1.396718 |
| C16 | H32 | 1.081145 |
| C16 | C21 | 1.386734 |
| C17 | H33 | 1.081141 |
| C17 | C21 | 1.385230 |
| C18 | H34 | 1.078808 |
| C19 | C22 | 1.385135 |
| C20 | C23 | 1.382110 |
| C20 | H35 | 1.081182 |
| C22 | H36 | 1.081080 |
| C22 | C24 | 1.382915 |
| C23 | C24 | 1.385453 |
| C23 | H37 | 1.080934 |
| C25 | H38 | 1.078433 |
Solvation input
| CPCM Dielectric | -0.03000475Eh |
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 | -2653.53208702 | Eh |
| Nuclear Repulsion | 2636.96798242 | Eh |
| Electronic Energy | -5290.50006944 | Eh |
| One Electron Energy | -8889.51624468 | Eh |
| Two Electron Energy | 3599.01617524 | Eh |
| Potential Energy | -5300.76992956 | Eh |
| Kinetic Energy | 2647.23784253 | Eh |
| Virial Ratio | 2.00237766 | |
| Dispersion correction | -0.022814817 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.22880 | -1.48898 | 0.73981 |
| y | -9.90920 | 9.79080 | -0.11839 |
| z | -4.12454 | 4.50739 | 0.38285 |
| μ [Debye] | 2.13861 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53208702 | Eh |
| Final Single Point Energy | -2653.55490184 | |
| CPCM Dielectric | -0.03000475 | Eh |
| Nuclear Repulsion | 2636.96798242 | Eh |
| Dispersion correction | -0.022814817 | Eh |
Report data
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