GENERAL INFO
| Title: | imibenconazole_trans_CONF42_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436743 |
| 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 | 1.724062 |
| Cl2 | C21 | 1.733467 |
| Cl3 | C24 | 1.730969 |
| S4 | C10 | 1.819402 |
| S4 | C11 | 1.748400 |
| N5 | C9 | 1.436195 |
| N5 | C18 | 1.334857 |
| N5 | N7 | 1.334704 |
| N6 | C11 | 1.262098 |
| N6 | C15 | 1.386545 |
| N7 | C25 | 1.306300 |
| N8 | C25 | 1.347803 |
| N8 | C18 | 1.308850 |
| C9 | H27 | 1.091368 |
| C9 | C11 | 1.515813 |
| C9 | H26 | 1.090920 |
| C10 | C12 | 1.497889 |
| C10 | H29 | 1.088182 |
| C10 | H28 | 1.090972 |
| C12 | C14 | 1.392735 |
| C12 | C13 | 1.390418 |
| C13 | H30 | 1.081118 |
| C13 | C16 | 1.387737 |
| C14 | H31 | 1.083261 |
| C14 | C17 | 1.384876 |
| C15 | C19 | 1.395317 |
| C15 | C20 | 1.394749 |
| C16 | H32 | 1.081364 |
| C16 | C21 | 1.384241 |
| C17 | C21 | 1.387183 |
| C17 | H33 | 1.081349 |
| C18 | H34 | 1.078503 |
| C19 | C22 | 1.384260 |
| C20 | C23 | 1.383589 |
| C20 | H35 | 1.082681 |
| C22 | C24 | 1.384481 |
| C22 | H36 | 1.081144 |
| C23 | C24 | 1.385004 |
| C23 | H37 | 1.081042 |
| C25 | H38 | 1.078743 |
Solvation input
| CPCM Dielectric | -0.03361651Eh |
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 | -2653.53033132 | Eh |
| Nuclear Repulsion | 2774.70340080 | Eh |
| Electronic Energy | -5428.23373212 | Eh |
| One Electron Energy | -9165.18986044 | Eh |
| Two Electron Energy | 3736.95612832 | Eh |
| Potential Energy | -5300.77612975 | Eh |
| Kinetic Energy | 2647.24579842 | Eh |
| Virial Ratio | 2.00237399 | |
| Dispersion correction | -0.025566025 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.41074 | 5.79936 | -1.61138 |
| y | 13.78400 | -12.67785 | 1.10615 |
| z | -4.71958 | 3.35601 | -1.36357 |
| μ [Debye] | 6.05750 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53033132 | Eh |
| Final Single Point Energy | -2653.55589735 | |
| CPCM Dielectric | -0.03361651 | Eh |
| Nuclear Repulsion | 2774.7034008 | Eh |
| Dispersion correction | -0.025566025 | Eh |
Report data
This HTML file
