GENERAL INFO
| Title: | imibenconazole_cis_CONF32_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436918 |
| 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 | 1.728876 |
| Cl2 | C21 | 1.733537 |
| Cl3 | C24 | 1.729946 |
| S4 | C10 | 1.821605 |
| S4 | C11 | 1.755673 |
| N5 | C9 | 1.441679 |
| N5 | N7 | 1.336759 |
| N5 | C18 | 1.334787 |
| N6 | C11 | 1.262337 |
| N6 | C15 | 1.392802 |
| N7 | C25 | 1.305919 |
| N8 | C25 | 1.348342 |
| N8 | C18 | 1.309524 |
| C9 | H27 | 1.088088 |
| C9 | H26 | 1.090034 |
| C9 | C11 | 1.514353 |
| C10 | C12 | 1.498120 |
| C10 | H28 | 1.091159 |
| C10 | H29 | 1.087992 |
| C12 | C14 | 1.392612 |
| C12 | C13 | 1.389193 |
| C13 | H30 | 1.082112 |
| C13 | C16 | 1.388593 |
| C14 | H31 | 1.083035 |
| C14 | C17 | 1.383516 |
| C15 | C19 | 1.394370 |
| C15 | C20 | 1.392722 |
| C16 | C21 | 1.383518 |
| C16 | H32 | 1.081521 |
| C17 | C21 | 1.386684 |
| C17 | H33 | 1.081142 |
| C18 | H34 | 1.078356 |
| C19 | C22 | 1.386089 |
| C20 | C23 | 1.382152 |
| C20 | H35 | 1.080971 |
| C22 | C24 | 1.383268 |
| C22 | H36 | 1.080964 |
| C23 | C24 | 1.386426 |
| C23 | H37 | 1.080956 |
| C25 | H38 | 1.078662 |
Solvation input
| CPCM Dielectric | -0.02786421Eh |
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 | -2653.52831467 | Eh |
| Nuclear Repulsion | 2808.30613625 | Eh |
| Electronic Energy | -5461.83445092 | Eh |
| One Electron Energy | -9232.47498243 | Eh |
| Two Electron Energy | 3770.64053152 | Eh |
| Potential Energy | -5300.77033098 | Eh |
| Kinetic Energy | 2647.24201631 | Eh |
| Virial Ratio | 2.00237466 | |
| Dispersion correction | -0.026912797 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.85684 | -11.45550 | 0.40133 |
| y | -13.21854 | 12.46128 | -0.75726 |
| z | 0.66432 | 0.87776 | 1.54208 |
| μ [Debye] | 4.48431 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52831467 | Eh |
| Final Single Point Energy | -2653.55522747 | |
| CPCM Dielectric | -0.02786421 | Eh |
| Nuclear Repulsion | 2808.30613625 | Eh |
| Dispersion correction | -0.026912797 | Eh |
Report data
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