GENERAL INFO
| Title: | imibenconazole_cis_CONF12_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208753 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.727829 |
| Cl2 | C21 | 1.733473 |
| Cl3 | C24 | 1.731145 |
| S4 | C10 | 1.816591 |
| S4 | C11 | 1.750850 |
| N5 | C9 | 1.438672 |
| N5 | N7 | 1.335044 |
| N5 | C18 | 1.334902 |
| N6 | C15 | 1.386937 |
| N6 | C11 | 1.260605 |
| N7 | C25 | 1.306267 |
| N8 | C25 | 1.348105 |
| N8 | C18 | 1.308849 |
| C9 | C11 | 1.515817 |
| C9 | H27 | 1.090474 |
| C9 | H26 | 1.089961 |
| C10 | C12 | 1.499313 |
| C10 | H29 | 1.091520 |
| C10 | H28 | 1.088680 |
| C12 | C14 | 1.392066 |
| C12 | C13 | 1.390152 |
| C13 | C16 | 1.387513 |
| C13 | H30 | 1.081437 |
| C14 | C17 | 1.385291 |
| C14 | H31 | 1.083129 |
| C15 | C19 | 1.395073 |
| C15 | C20 | 1.394608 |
| C16 | C21 | 1.384547 |
| C16 | H32 | 1.081351 |
| C17 | C21 | 1.386827 |
| C17 | H33 | 1.081275 |
| C18 | H34 | 1.078948 |
| C19 | C22 | 1.384840 |
| C20 | C23 | 1.381913 |
| C20 | H35 | 1.082095 |
| C22 | C24 | 1.383044 |
| C22 | H36 | 1.081039 |
| C23 | C24 | 1.385866 |
| C23 | H37 | 1.080954 |
| C25 | H38 | 1.078214 |
Solvation input
| CPCM Dielectric | -0.02907379Eh |
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 | -2653.52748183 | Eh |
| Nuclear Repulsion | 2784.98766976 | Eh |
| Electronic Energy | -5438.51515159 | Eh |
| One Electron Energy | -9185.70567210 | Eh |
| Two Electron Energy | 3747.19052051 | Eh |
| Potential Energy | -5300.77179370 | Eh |
| Kinetic Energy | 2647.24431187 | Eh |
| Virial Ratio | 2.00237348 | |
| Dispersion correction | -0.025727242 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.59085 | -8.95778 | 1.63307 |
| y | -10.48162 | 8.65158 | -1.83005 |
| z | 3.71541 | -4.08774 | -0.37232 |
| μ [Debye] | 6.30581 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52748183 | Eh |
| Final Single Point Energy | -2653.55320908 | |
| CPCM Dielectric | -0.02907379 | Eh |
| Nuclear Repulsion | 2784.98766976 | Eh |
| Dispersion correction | -0.025727242 | Eh |
Report data
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