GENERAL INFO
| Title: | imibenconazole_trans_CONF104_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436832 |
| 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 | 1.725966 |
| Cl2 | C21 | 1.731634 |
| Cl3 | C24 | 1.730495 |
| S4 | C11 | 1.751056 |
| S4 | C10 | 1.822509 |
| N5 | N7 | 1.335407 |
| N5 | C18 | 1.338144 |
| N5 | C9 | 1.437353 |
| N6 | C11 | 1.260358 |
| N6 | C15 | 1.388234 |
| N7 | C25 | 1.306659 |
| N8 | C25 | 1.350086 |
| N8 | C18 | 1.308425 |
| C9 | H26 | 1.089947 |
| C9 | C11 | 1.518542 |
| C9 | H27 | 1.091665 |
| C10 | H28 | 1.089300 |
| C10 | H29 | 1.089346 |
| C10 | C12 | 1.497720 |
| C12 | C13 | 1.391763 |
| C12 | C14 | 1.391273 |
| C13 | C16 | 1.385636 |
| C13 | H30 | 1.083190 |
| C14 | H31 | 1.083229 |
| C14 | C17 | 1.386395 |
| C15 | C20 | 1.393283 |
| C15 | C19 | 1.394607 |
| C16 | H32 | 1.081618 |
| C16 | C21 | 1.386305 |
| C17 | H33 | 1.081533 |
| C17 | C21 | 1.386001 |
| C18 | H34 | 1.078872 |
| C19 | C22 | 1.384025 |
| C20 | H35 | 1.082342 |
| C20 | C23 | 1.382592 |
| C22 | H36 | 1.081300 |
| C22 | C24 | 1.384855 |
| C23 | C24 | 1.384921 |
| C23 | H37 | 1.081312 |
| C25 | H38 | 1.078694 |
Solvation input
| CPCM Dielectric | -0.02817958Eh |
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 | -2653.54162679 | Eh |
| Nuclear Repulsion | 2621.85924987 | Eh |
| Electronic Energy | -5275.40087666 | Eh |
| One Electron Energy | -8859.31622566 | Eh |
| Two Electron Energy | 3583.91534900 | Eh |
| Potential Energy | -5300.74533412 | Eh |
| Kinetic Energy | 2647.20370733 | Eh |
| Virial Ratio | 2.00239419 | |
| Dispersion correction | -0.022579532 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.44579 | 3.16845 | -1.27734 |
| y | 8.76239 | -8.02203 | 0.74036 |
| z | -3.29886 | 2.66500 | -0.63386 |
| μ [Debye] | 4.08392 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54162679 | Eh |
| Final Single Point Energy | -2653.56420633 | |
| CPCM Dielectric | -0.02817958 | Eh |
| Nuclear Repulsion | 2621.85924987 | Eh |
| Dispersion correction | -0.022579532 | Eh |
Report data
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