GENERAL INFO
| Title: | imibenconazole_trans_CONF49_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208574 |
| 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 | 1.721217 |
| Cl2 | C21 | 1.732498 |
| Cl3 | C24 | 1.730129 |
| S4 | C10 | 1.813625 |
| S4 | C11 | 1.766608 |
| N5 | C9 | 1.431953 |
| N5 | N7 | 1.335522 |
| N5 | C18 | 1.334447 |
| N6 | C15 | 1.378886 |
| N6 | C11 | 1.256074 |
| N7 | C25 | 1.307101 |
| N8 | C25 | 1.348751 |
| N8 | C18 | 1.309635 |
| C9 | C11 | 1.517497 |
| C9 | H27 | 1.091265 |
| C9 | H26 | 1.090079 |
| C10 | C12 | 1.501471 |
| C10 | H29 | 1.093908 |
| C10 | H28 | 1.088530 |
| C12 | C13 | 1.390926 |
| C12 | C14 | 1.390255 |
| C13 | C16 | 1.385170 |
| C13 | H30 | 1.083368 |
| C14 | C17 | 1.385846 |
| C14 | H31 | 1.082796 |
| C15 | C19 | 1.397228 |
| C15 | C20 | 1.393981 |
| C16 | C21 | 1.384640 |
| C16 | H32 | 1.081527 |
| C17 | C21 | 1.384779 |
| C17 | H33 | 1.081562 |
| C18 | H34 | 1.078401 |
| C19 | C22 | 1.382411 |
| C20 | C23 | 1.384543 |
| C20 | H35 | 1.082780 |
| C22 | C24 | 1.385653 |
| C22 | H36 | 1.081220 |
| C23 | C24 | 1.385159 |
| C23 | H37 | 1.081172 |
| C25 | H38 | 1.078924 |
Solvation input
| CPCM Dielectric | -0.02913709Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| 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 | -2653.53861441 | Eh |
| Nuclear Repulsion | 2814.15270411 | Eh |
| Electronic Energy | -5467.69131851 | Eh |
| One Electron Energy | -9243.56798944 | Eh |
| Two Electron Energy | 3775.87667093 | Eh |
| Potential Energy | -5300.76993256 | Eh |
| Kinetic Energy | 2647.23131816 | Eh |
| Virial Ratio | 2.00238260 | |
| Dispersion correction | -0.026572437 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.10129 | -3.82455 | -1.72327 |
| y | 19.10870 | -18.12585 | 0.98285 |
| z | -6.67823 | 4.83119 | -1.84704 |
| μ [Debye] | 6.88972 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53861441 | Eh |
| Final Single Point Energy | -2653.56518684 | |
| CPCM Dielectric | -0.02913709 | Eh |
| Nuclear Repulsion | 2814.15270411 | Eh |
| Dispersion correction | -0.026572437 | Eh |
Report data
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