GENERAL INFO
| Title: | imibenconazole_trans_CONF71_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436731 |
| 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 | 1.729879 |
| Cl2 | C21 | 1.732124 |
| Cl3 | C24 | 1.730946 |
| S4 | C10 | 1.818396 |
| S4 | C11 | 1.747189 |
| N5 | C9 | 1.434520 |
| N5 | C18 | 1.334096 |
| N5 | N7 | 1.335573 |
| N6 | C11 | 1.265119 |
| N6 | C15 | 1.389011 |
| N7 | C25 | 1.306944 |
| N8 | C18 | 1.307921 |
| N8 | C25 | 1.346814 |
| C9 | H26 | 1.090871 |
| C9 | H27 | 1.091000 |
| C9 | C11 | 1.513491 |
| C10 | H29 | 1.088700 |
| C10 | H28 | 1.089379 |
| C10 | C12 | 1.497272 |
| C12 | C14 | 1.391957 |
| C12 | C13 | 1.390201 |
| C13 | C16 | 1.387346 |
| C13 | H30 | 1.082960 |
| C14 | H31 | 1.083072 |
| C14 | C17 | 1.385119 |
| C15 | C20 | 1.394626 |
| C15 | C19 | 1.396697 |
| C16 | H32 | 1.081214 |
| C16 | C21 | 1.385346 |
| C17 | H33 | 1.081311 |
| C17 | C21 | 1.386839 |
| C18 | H34 | 1.078929 |
| C19 | C22 | 1.385231 |
| C20 | H35 | 1.081171 |
| C20 | C23 | 1.382028 |
| C22 | H36 | 1.081108 |
| C22 | C24 | 1.382848 |
| C23 | H37 | 1.081030 |
| C23 | C24 | 1.385366 |
| C25 | H38 | 1.078494 |
Solvation input
| CPCM Dielectric | -0.03001795Eh |
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 | -2653.53204411 | Eh |
| Nuclear Repulsion | 2636.65026991 | Eh |
| Electronic Energy | -5290.18231401 | Eh |
| One Electron Energy | -8888.88892645 | Eh |
| Two Electron Energy | 3598.70661244 | Eh |
| Potential Energy | -5300.77150631 | Eh |
| Kinetic Energy | 2647.23946220 | Eh |
| Virial Ratio | 2.00237704 | |
| Dispersion correction | -0.022775415 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.26879 | 1.52190 | -0.74689 |
| y | 9.85547 | -9.70797 | 0.14750 |
| z | -4.07638 | 4.46758 | 0.39121 |
| μ [Debye] | 2.17564 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53204411 | Eh |
| Final Single Point Energy | -2653.55481952 | |
| CPCM Dielectric | -0.03001795 | Eh |
| Nuclear Repulsion | 2636.65026991 | Eh |
| Dispersion correction | -0.022775415 | Eh |
Report data
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