GENERAL INFO
| Title: | imibenconazole_trans_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208589 |
| 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 | 1.725961 |
| Cl2 | C21 | 1.733423 |
| Cl3 | C24 | 1.730821 |
| S4 | C10 | 1.819515 |
| S4 | C11 | 1.751399 |
| N5 | C9 | 1.436589 |
| N5 | C18 | 1.337667 |
| N5 | N7 | 1.334710 |
| N6 | C15 | 1.384883 |
| N6 | C11 | 1.258635 |
| N7 | C25 | 1.307015 |
| N8 | C25 | 1.349897 |
| N8 | C18 | 1.308421 |
| C9 | C11 | 1.514625 |
| C9 | H26 | 1.091620 |
| C9 | H27 | 1.090144 |
| C10 | C12 | 1.499278 |
| C10 | H29 | 1.092008 |
| C10 | H28 | 1.088942 |
| C12 | C14 | 1.391085 |
| C12 | C13 | 1.390043 |
| C13 | C16 | 1.385896 |
| C13 | H30 | 1.082145 |
| C14 | C17 | 1.385294 |
| C14 | H31 | 1.083471 |
| C15 | C19 | 1.398316 |
| C15 | C20 | 1.393943 |
| C16 | C21 | 1.384063 |
| C16 | H32 | 1.081663 |
| C17 | C21 | 1.386162 |
| C17 | H33 | 1.081694 |
| C18 | H34 | 1.079256 |
| C19 | C22 | 1.384300 |
| C20 | C23 | 1.382610 |
| C20 | H35 | 1.082131 |
| C22 | C24 | 1.383522 |
| C22 | H36 | 1.081363 |
| C23 | C24 | 1.385655 |
| C23 | H37 | 1.081422 |
| C25 | H38 | 1.078644 |
Solvation input
| CPCM Dielectric | -0.02702017Eh |
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 | -2653.53889383 | Eh |
| Nuclear Repulsion | 2852.26469592 | Eh |
| Electronic Energy | -5505.80358974 | Eh |
| One Electron Energy | -9320.88784045 | Eh |
| Two Electron Energy | 3815.08425070 | Eh |
| Potential Energy | -5300.76727655 | Eh |
| Kinetic Energy | 2647.22838273 | Eh |
| Virial Ratio | 2.00238382 | |
| Dispersion correction | -0.027382050 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.60479 | -0.39749 | -1.00229 |
| y | 19.45095 | -17.07990 | 2.37106 |
| z | -7.15576 | 6.33132 | -0.82444 |
| μ [Debye] | 6.87047 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53889383 | Eh |
| Final Single Point Energy | -2653.56627588 | |
| CPCM Dielectric | -0.02702017 | Eh |
| Nuclear Repulsion | 2852.26469592 | Eh |
| Dispersion correction | -0.027382050 | Eh |
Report data
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