GENERAL INFO
| Title: | imibenconazole_trans_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436806 |
| 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 | 1.724033 |
| Cl2 | C21 | 1.734106 |
| Cl3 | C24 | 1.731838 |
| S4 | C10 | 1.819271 |
| S4 | C11 | 1.754272 |
| N5 | N7 | 1.333478 |
| N5 | C9 | 1.434230 |
| N5 | C18 | 1.336234 |
| N6 | C11 | 1.258061 |
| N6 | C15 | 1.383882 |
| N7 | C25 | 1.307178 |
| N8 | C25 | 1.348731 |
| N8 | C18 | 1.308440 |
| C9 | H27 | 1.091083 |
| C9 | H26 | 1.090279 |
| C9 | C11 | 1.514493 |
| C10 | H29 | 1.089372 |
| C10 | H28 | 1.092041 |
| C10 | C12 | 1.499821 |
| C12 | C14 | 1.391632 |
| C12 | C13 | 1.389995 |
| C13 | C16 | 1.387054 |
| C13 | H30 | 1.082137 |
| C14 | H31 | 1.083329 |
| C14 | C17 | 1.385523 |
| C15 | C20 | 1.394892 |
| C15 | C19 | 1.395287 |
| C16 | H32 | 1.081570 |
| C16 | C21 | 1.384533 |
| C17 | H33 | 1.081636 |
| C17 | C21 | 1.386716 |
| C18 | H34 | 1.078344 |
| C19 | C22 | 1.384318 |
| C20 | C23 | 1.383677 |
| C20 | H35 | 1.082780 |
| C22 | C24 | 1.384571 |
| C22 | H36 | 1.081248 |
| C23 | C24 | 1.385181 |
| C23 | H37 | 1.081465 |
| C25 | H38 | 1.078435 |
Solvation input
| CPCM Dielectric | -0.02911186Eh |
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 | -2653.54017681 | Eh |
| Nuclear Repulsion | 2804.45106744 | Eh |
| Electronic Energy | -5457.99124425 | Eh |
| One Electron Energy | -9224.80064312 | Eh |
| Two Electron Energy | 3766.80939886 | Eh |
| Potential Energy | -5300.77291517 | Eh |
| Kinetic Energy | 2647.23273836 | Eh |
| Virial Ratio | 2.00238265 | |
| Dispersion correction | -0.026276020 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.43980 | 5.84851 | -1.59129 |
| y | 14.42218 | -13.11516 | 1.30701 |
| z | -5.72766 | 4.43174 | -1.29592 |
| μ [Debye] | 6.18441 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54017681 | Eh |
| Final Single Point Energy | -2653.56645283 | |
| CPCM Dielectric | -0.02911186 | Eh |
| Nuclear Repulsion | 2804.45106744 | Eh |
| Dispersion correction | -0.026276020 | Eh |
Report data
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