GENERAL INFO
| Title: | imibenconazole_cis_CONF132_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208826 |
| 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 | 1.723590 |
| Cl2 | C21 | 1.732579 |
| Cl3 | C24 | 1.729521 |
| S4 | C10 | 1.811564 |
| S4 | C11 | 1.748881 |
| N5 | C9 | 1.438068 |
| N5 | C18 | 1.336539 |
| N5 | N7 | 1.334386 |
| N6 | C15 | 1.389186 |
| N6 | C11 | 1.262232 |
| N7 | C25 | 1.307852 |
| N8 | C25 | 1.349187 |
| N8 | C18 | 1.309308 |
| C9 | C11 | 1.520357 |
| C9 | H27 | 1.090846 |
| C9 | H26 | 1.089444 |
| C10 | C12 | 1.503204 |
| C10 | H28 | 1.091661 |
| C10 | H29 | 1.089597 |
| C12 | C13 | 1.392516 |
| C12 | C14 | 1.391147 |
| C13 | C16 | 1.385453 |
| C13 | H30 | 1.082795 |
| C14 | C17 | 1.387316 |
| C14 | H31 | 1.083255 |
| C15 | C19 | 1.396001 |
| C15 | C20 | 1.394004 |
| C16 | C21 | 1.386430 |
| C16 | H32 | 1.081675 |
| C17 | C21 | 1.384461 |
| C17 | H33 | 1.081642 |
| C18 | H34 | 1.078640 |
| C19 | C22 | 1.384211 |
| C20 | C23 | 1.383469 |
| C20 | H35 | 1.082649 |
| C22 | C24 | 1.384835 |
| C22 | H36 | 1.081410 |
| C23 | C24 | 1.385040 |
| C23 | H37 | 1.081221 |
| C25 | H38 | 1.078744 |
Solvation input
| CPCM Dielectric | -0.02982961Eh |
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 | -2653.54026734 | Eh |
| Nuclear Repulsion | 2748.73337426 | Eh |
| Electronic Energy | -5402.27364160 | Eh |
| One Electron Energy | -9113.80524516 | Eh |
| Two Electron Energy | 3711.53160356 | Eh |
| Potential Energy | -5300.75127660 | Eh |
| Kinetic Energy | 2647.21100926 | Eh |
| Virial Ratio | 2.00239092 | |
| Dispersion correction | -0.024969205 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.58969 | -2.06127 | -0.47158 |
| y | -16.88036 | 14.54481 | -2.33555 |
| z | -6.47563 | 4.44805 | -2.02758 |
| μ [Debye] | 7.95232 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54026734 | Eh |
| Final Single Point Energy | -2653.56523655 | |
| CPCM Dielectric | -0.02982961 | Eh |
| Nuclear Repulsion | 2748.73337426 | Eh |
| Dispersion correction | -0.024969205 | Eh |
Report data
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