GENERAL INFO
| Title: | imibenconazole_cis_CONF107_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208844 |
| 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 | 1.729041 |
| Cl2 | C21 | 1.733930 |
| Cl3 | C24 | 1.729926 |
| S4 | C10 | 1.814134 |
| S4 | C11 | 1.753782 |
| N5 | C9 | 1.436892 |
| N5 | C18 | 1.335898 |
| N5 | N7 | 1.333063 |
| N6 | C15 | 1.386401 |
| N6 | C11 | 1.259806 |
| N7 | C25 | 1.307005 |
| N8 | C25 | 1.347981 |
| N8 | C18 | 1.309742 |
| C9 | C11 | 1.513536 |
| C9 | H26 | 1.090758 |
| C9 | H27 | 1.089783 |
| C10 | C12 | 1.501468 |
| C10 | H28 | 1.092655 |
| C10 | H29 | 1.089138 |
| C12 | C13 | 1.391099 |
| C12 | C14 | 1.390034 |
| C13 | C16 | 1.385925 |
| C13 | H30 | 1.082798 |
| C14 | C17 | 1.386918 |
| C14 | H31 | 1.082592 |
| C15 | C20 | 1.395385 |
| C15 | C19 | 1.395193 |
| C16 | C21 | 1.386313 |
| C16 | H32 | 1.081604 |
| C17 | C21 | 1.385032 |
| C17 | H33 | 1.081696 |
| C18 | H34 | 1.078733 |
| C19 | C22 | 1.386672 |
| C20 | C23 | 1.381628 |
| C20 | H35 | 1.082316 |
| C22 | C24 | 1.383470 |
| C22 | H36 | 1.081398 |
| C23 | C24 | 1.386944 |
| C23 | H37 | 1.081254 |
| C25 | H38 | 1.079191 |
Solvation input
| CPCM Dielectric | -0.02588147Eh |
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 | -2653.54241976 | Eh |
| Nuclear Repulsion | 2732.83951960 | Eh |
| Electronic Energy | -5386.38193936 | Eh |
| One Electron Energy | -9081.30323511 | Eh |
| Two Electron Energy | 3694.92129575 | Eh |
| Potential Energy | -5300.76679230 | Eh |
| Kinetic Energy | 2647.22437254 | Eh |
| Virial Ratio | 2.00238667 | |
| Dispersion correction | -0.023345975 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.60789 | -6.54299 | 0.06489 |
| y | -16.66228 | 16.41706 | -0.24522 |
| z | 0.48635 | 0.99051 | 1.47686 |
| μ [Debye] | 3.80884 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54241976 | Eh |
| Final Single Point Energy | -2653.56576574 | |
| CPCM Dielectric | -0.02588147 | Eh |
| Nuclear Repulsion | 2732.8395196 | Eh |
| Dispersion correction | -0.023345975 | Eh |
Report data
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