GENERAL INFO
| Title: | imibenconazole_trans_CONF37_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436802 |
| 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 | 1.721962 |
| Cl2 | C21 | 1.734542 |
| Cl3 | C24 | 1.730844 |
| S4 | C11 | 1.742476 |
| S4 | C10 | 1.810034 |
| N5 | N7 | 1.333179 |
| N5 | C9 | 1.440793 |
| N5 | C18 | 1.336411 |
| N6 | C11 | 1.262146 |
| N6 | C15 | 1.390755 |
| N7 | C25 | 1.307358 |
| N8 | C18 | 1.309448 |
| N8 | C25 | 1.348352 |
| C9 | H27 | 1.090254 |
| C9 | H26 | 1.089142 |
| C9 | C11 | 1.516672 |
| C10 | H28 | 1.089656 |
| C10 | H29 | 1.092989 |
| C10 | C12 | 1.502711 |
| C12 | C14 | 1.390241 |
| C12 | C13 | 1.389845 |
| C13 | C16 | 1.385706 |
| C13 | H30 | 1.082994 |
| C14 | H31 | 1.082618 |
| C14 | C17 | 1.385685 |
| C15 | C20 | 1.392629 |
| C15 | C19 | 1.396479 |
| C16 | C21 | 1.384290 |
| C16 | H32 | 1.081688 |
| C17 | H33 | 1.081726 |
| C17 | C21 | 1.385384 |
| C18 | H34 | 1.078959 |
| C19 | C22 | 1.384583 |
| C20 | H35 | 1.082491 |
| C20 | C23 | 1.384986 |
| C22 | C24 | 1.385350 |
| C22 | H36 | 1.081291 |
| C23 | C24 | 1.384790 |
| C23 | H37 | 1.081249 |
| C25 | H38 | 1.078850 |
Solvation input
| CPCM Dielectric | -0.02831634Eh |
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 | -2653.54020435 | Eh |
| Nuclear Repulsion | 2846.12598956 | Eh |
| Electronic Energy | -5499.66619391 | Eh |
| One Electron Energy | -9308.75163225 | Eh |
| Two Electron Energy | 3809.08543834 | Eh |
| Potential Energy | -5300.77694482 | Eh |
| Kinetic Energy | 2647.23674047 | Eh |
| Virial Ratio | 2.00238115 | |
| Dispersion correction | -0.026626893 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.82113 | 1.49563 | 0.67450 |
| y | 17.36652 | -15.78769 | 1.57882 |
| z | -9.05388 | 6.52460 | -2.52928 |
| μ [Debye] | 7.77013 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54020435 | Eh |
| Final Single Point Energy | -2653.56683124 | |
| CPCM Dielectric | -0.02831634 | Eh |
| Nuclear Repulsion | 2846.12598956 | Eh |
| Dispersion correction | -0.026626893 | Eh |
Report data
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