GENERAL INFO
| Title: | imibenconazole_trans_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436808 |
| 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 | 1.721893 |
| Cl2 | C21 | 1.734573 |
| Cl3 | C24 | 1.731055 |
| S4 | C11 | 1.744711 |
| S4 | C10 | 1.812080 |
| N5 | N7 | 1.334453 |
| N5 | C18 | 1.336413 |
| N5 | C9 | 1.438010 |
| N6 | C15 | 1.388199 |
| N6 | C11 | 1.260556 |
| N7 | C25 | 1.307404 |
| N8 | C25 | 1.348857 |
| N8 | C18 | 1.309019 |
| C9 | H26 | 1.090118 |
| C9 | H27 | 1.090130 |
| C9 | C11 | 1.517629 |
| C10 | H28 | 1.090044 |
| C10 | H29 | 1.092553 |
| C10 | C12 | 1.501111 |
| C12 | C14 | 1.389842 |
| C12 | C13 | 1.389545 |
| C13 | H30 | 1.082590 |
| C13 | C16 | 1.385135 |
| C14 | H31 | 1.083358 |
| C14 | C17 | 1.386602 |
| C15 | C20 | 1.392478 |
| C15 | C19 | 1.396957 |
| C16 | H32 | 1.081540 |
| C16 | C21 | 1.384482 |
| C17 | H33 | 1.081769 |
| C17 | C21 | 1.385625 |
| C18 | H34 | 1.079094 |
| C19 | C22 | 1.383678 |
| C20 | C23 | 1.385662 |
| C20 | H35 | 1.082567 |
| C22 | C24 | 1.385663 |
| C22 | H36 | 1.081354 |
| C23 | C24 | 1.384619 |
| C23 | H37 | 1.081320 |
| C25 | H38 | 1.078933 |
Solvation input
| CPCM Dielectric | -0.03013087Eh |
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 | -2653.54055180 | Eh |
| Nuclear Repulsion | 2832.59090193 | Eh |
| Electronic Energy | -5486.13145373 | Eh |
| One Electron Energy | -9281.83473981 | Eh |
| Two Electron Energy | 3795.70328607 | Eh |
| Potential Energy | -5300.77162766 | Eh |
| Kinetic Energy | 2647.23107585 | Eh |
| Virial Ratio | 2.00238342 | |
| Dispersion correction | -0.026521502 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.07543 | 1.35898 | 0.28355 |
| y | 18.31054 | -16.22612 | 2.08442 |
| z | -8.95189 | 6.44081 | -2.51108 |
| μ [Debye] | 8.32637 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5405518 | Eh |
| Final Single Point Energy | -2653.5670733 | |
| CPCM Dielectric | -0.03013087 | Eh |
| Nuclear Repulsion | 2832.59090193 | Eh |
| Dispersion correction | -0.026521502 | Eh |
Report data
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