GENERAL INFO
| Title: | imibenconazole_trans_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208582 |
| 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 | 1.727002 |
| Cl2 | C21 | 1.733896 |
| Cl3 | C24 | 1.730719 |
| S4 | C10 | 1.818586 |
| S4 | C11 | 1.751257 |
| N5 | C9 | 1.440529 |
| N5 | C18 | 1.335418 |
| N5 | N7 | 1.333613 |
| N6 | C15 | 1.386475 |
| N6 | C11 | 1.259300 |
| N7 | C25 | 1.307527 |
| N8 | C25 | 1.347877 |
| N8 | C18 | 1.310201 |
| C9 | C11 | 1.514071 |
| C9 | H26 | 1.089271 |
| C9 | H27 | 1.089200 |
| C10 | C12 | 1.500219 |
| C10 | H29 | 1.092356 |
| C10 | H28 | 1.089557 |
| C12 | C13 | 1.390939 |
| C12 | C14 | 1.389802 |
| C13 | C16 | 1.385544 |
| C13 | H30 | 1.083369 |
| C14 | C17 | 1.386000 |
| C14 | H31 | 1.082237 |
| C15 | C19 | 1.396387 |
| C15 | C20 | 1.393259 |
| C16 | C21 | 1.385880 |
| C16 | H32 | 1.081696 |
| C17 | C21 | 1.384041 |
| C17 | H33 | 1.081572 |
| C18 | H34 | 1.079135 |
| C19 | C22 | 1.386128 |
| C20 | C23 | 1.382844 |
| C20 | H35 | 1.081817 |
| C22 | C24 | 1.384003 |
| C22 | H36 | 1.081284 |
| C23 | C24 | 1.386450 |
| C23 | H37 | 1.081303 |
| C25 | H38 | 1.079167 |
Solvation input
| CPCM Dielectric | -0.02637774Eh |
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 | -2653.54206824 | Eh |
| Nuclear Repulsion | 2755.94296912 | Eh |
| Electronic Energy | -5409.48503737 | Eh |
| One Electron Energy | -9127.79741916 | Eh |
| Two Electron Energy | 3718.31238180 | Eh |
| Potential Energy | -5300.77656120 | Eh |
| Kinetic Energy | 2647.23449296 | Eh |
| Virial Ratio | 2.00238270 | |
| Dispersion correction | -0.023979420 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.72935 | -3.21556 | -0.48621 |
| y | 21.38238 | -20.57781 | 0.80457 |
| z | -4.02657 | 4.21971 | 0.19313 |
| μ [Debye] | 2.43937 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54206824 | Eh |
| Final Single Point Energy | -2653.56604766 | |
| CPCM Dielectric | -0.02637774 | Eh |
| Nuclear Repulsion | 2755.94296912 | Eh |
| Dispersion correction | -0.023979420 | Eh |
Report data
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