GENERAL INFO
| Title: | imibenconazole_cis_CONF129_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436995 |
| 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 | 1.729874 |
| Cl2 | C21 | 1.733134 |
| Cl3 | C24 | 1.730152 |
| S4 | C11 | 1.749652 |
| S4 | C10 | 1.817690 |
| N5 | C18 | 1.337986 |
| N5 | C9 | 1.437016 |
| N5 | N7 | 1.335512 |
| N6 | C11 | 1.260487 |
| N6 | C15 | 1.388404 |
| N7 | C25 | 1.306791 |
| N8 | C25 | 1.349495 |
| N8 | C18 | 1.307943 |
| C9 | C11 | 1.514424 |
| C9 | H26 | 1.089534 |
| C9 | H27 | 1.090711 |
| C10 | C12 | 1.499890 |
| C10 | H28 | 1.091938 |
| C10 | H29 | 1.089002 |
| C12 | C14 | 1.391748 |
| C12 | C13 | 1.390154 |
| C13 | C16 | 1.386883 |
| C13 | H30 | 1.082034 |
| C14 | C17 | 1.385452 |
| C14 | H31 | 1.083399 |
| C15 | C19 | 1.395012 |
| C15 | C20 | 1.394136 |
| C16 | H32 | 1.081628 |
| C16 | C21 | 1.384914 |
| C17 | H33 | 1.081583 |
| C17 | C21 | 1.386579 |
| C18 | H34 | 1.079350 |
| C19 | C22 | 1.385486 |
| C20 | H35 | 1.082235 |
| C20 | C23 | 1.382633 |
| C22 | H36 | 1.081340 |
| C22 | C24 | 1.384406 |
| C23 | H37 | 1.081164 |
| C23 | C24 | 1.386198 |
| C25 | H38 | 1.078706 |
Solvation input
| CPCM Dielectric | -0.02573384Eh |
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 | -2653.54245629 | Eh |
| Nuclear Repulsion | 2692.40890206 | Eh |
| Electronic Energy | -5345.95135835 | Eh |
| One Electron Energy | -8999.82517540 | Eh |
| Two Electron Energy | 3653.87381705 | Eh |
| Potential Energy | -5300.76649643 | Eh |
| Kinetic Energy | 2647.22404013 | Eh |
| Virial Ratio | 2.00238681 | |
| Dispersion correction | -0.022326869 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.77407 | -5.51479 | 0.25927 |
| y | -15.90229 | 16.38172 | 0.47943 |
| z | 2.65397 | -2.37342 | 0.28055 |
| μ [Debye] | 1.55816 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54245629 | Eh |
| Final Single Point Energy | -2653.56478316 | |
| CPCM Dielectric | -0.02573384 | Eh |
| Nuclear Repulsion | 2692.40890206 | Eh |
| Dispersion correction | -0.022326869 | Eh |
Report data
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