GENERAL INFO
| Title: | imibenconazole_cis_CONF136_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436991 |
| 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 | 1.725794 |
| Cl2 | C21 | 1.733630 |
| Cl3 | C24 | 1.730009 |
| S4 | C10 | 1.818939 |
| S4 | C11 | 1.753775 |
| N5 | N7 | 1.333879 |
| N5 | C9 | 1.439454 |
| N5 | C18 | 1.335896 |
| N6 | C11 | 1.260161 |
| N6 | C15 | 1.386158 |
| N7 | C25 | 1.307780 |
| N8 | C18 | 1.309200 |
| N8 | C25 | 1.347497 |
| C9 | H26 | 1.089665 |
| C9 | H27 | 1.090448 |
| C9 | C11 | 1.513992 |
| C10 | H29 | 1.092039 |
| C10 | H28 | 1.088790 |
| C10 | C12 | 1.500317 |
| C12 | C13 | 1.392111 |
| C12 | C14 | 1.389989 |
| C13 | H30 | 1.083153 |
| C13 | C16 | 1.385519 |
| C14 | C17 | 1.387357 |
| C14 | H31 | 1.082202 |
| C15 | C20 | 1.393939 |
| C15 | C19 | 1.394907 |
| C16 | C21 | 1.386755 |
| C16 | H32 | 1.081582 |
| C17 | H33 | 1.081603 |
| C17 | C21 | 1.384638 |
| C18 | H34 | 1.078617 |
| C19 | C22 | 1.384157 |
| C20 | H35 | 1.082561 |
| C20 | C23 | 1.383996 |
| C22 | H36 | 1.081392 |
| C22 | C24 | 1.385282 |
| C23 | H37 | 1.081140 |
| C23 | C24 | 1.385104 |
| C25 | H38 | 1.078590 |
Solvation input
| CPCM Dielectric | -0.02533830Eh |
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 | -2653.54012833 | Eh |
| Nuclear Repulsion | 2745.32463695 | Eh |
| Electronic Energy | -5398.86476528 | Eh |
| One Electron Energy | -9105.44680921 | Eh |
| Two Electron Energy | 3706.58204393 | Eh |
| Potential Energy | -5300.77015213 | Eh |
| Kinetic Energy | 2647.23002381 | Eh |
| Virial Ratio | 2.00238366 | |
| Dispersion correction | -0.024245082 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.61292 | -5.49203 | 0.12089 |
| y | -15.80466 | 15.77442 | -0.03024 |
| z | 6.91691 | -7.69726 | -0.78035 |
| μ [Debye] | 2.00863 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54012833 | Eh |
| Final Single Point Energy | -2653.56437341 | |
| CPCM Dielectric | -0.0253383 | Eh |
| Nuclear Repulsion | 2745.32463695 | Eh |
| Dispersion correction | -0.024245082 | Eh |
Report data
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