GENERAL INFO
| Title: | imibenconazole_trans_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436782 |
| 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 | 1.730620 |
| Cl2 | C21 | 1.733371 |
| Cl3 | C24 | 1.730604 |
| S4 | C11 | 1.750518 |
| S4 | C10 | 1.816283 |
| N5 | C18 | 1.336164 |
| N5 | N7 | 1.334026 |
| N5 | C9 | 1.434281 |
| N6 | C15 | 1.385051 |
| N6 | C11 | 1.258497 |
| N7 | C25 | 1.307522 |
| N8 | C18 | 1.308242 |
| N8 | C25 | 1.348420 |
| C9 | H27 | 1.090364 |
| C9 | H26 | 1.090467 |
| C9 | C11 | 1.515424 |
| C10 | C12 | 1.499374 |
| C10 | H28 | 1.091490 |
| C10 | H29 | 1.089389 |
| C12 | C13 | 1.392193 |
| C12 | C14 | 1.390134 |
| C13 | H30 | 1.083549 |
| C13 | C16 | 1.385234 |
| C14 | H31 | 1.081715 |
| C14 | C17 | 1.387478 |
| C15 | C19 | 1.395954 |
| C15 | C20 | 1.394804 |
| C16 | H32 | 1.081585 |
| C16 | C21 | 1.386785 |
| C17 | H33 | 1.081653 |
| C17 | C21 | 1.384671 |
| C18 | H34 | 1.078769 |
| C19 | C22 | 1.384894 |
| C20 | C23 | 1.381549 |
| C20 | H35 | 1.081595 |
| C22 | C24 | 1.382686 |
| C22 | H36 | 1.080958 |
| C23 | C24 | 1.385692 |
| C23 | H37 | 1.081006 |
| C25 | H38 | 1.078496 |
Solvation input
| CPCM Dielectric | -0.02606910Eh |
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 | -2653.54177445 | Eh |
| Nuclear Repulsion | 2766.78980014 | Eh |
| Electronic Energy | -5420.33157459 | Eh |
| One Electron Energy | -9149.60740228 | Eh |
| Two Electron Energy | 3729.27582769 | Eh |
| Potential Energy | -5300.77641467 | Eh |
| Kinetic Energy | 2647.23464021 | Eh |
| Virial Ratio | 2.00238254 | |
| Dispersion correction | -0.025152209 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.21024 | 7.35404 | -0.85620 |
| y | 11.51522 | -10.18384 | 1.33138 |
| z | 0.14440 | 1.35937 | 1.50377 |
| μ [Debye] | 5.54961 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54177445 | Eh |
| Final Single Point Energy | -2653.56692666 | |
| CPCM Dielectric | -0.0260691 | Eh |
| Nuclear Repulsion | 2766.78980014 | Eh |
| Dispersion correction | -0.025152209 | Eh |
Report data
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