GENERAL INFO
| Title: | imibenconazole_cis_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436990 |
| 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 | 1.728706 |
| Cl2 | C21 | 1.733246 |
| Cl3 | C24 | 1.731233 |
| S4 | C11 | 1.749849 |
| S4 | C10 | 1.816522 |
| N5 | N7 | 1.334969 |
| N5 | C9 | 1.438511 |
| N5 | C18 | 1.337146 |
| N6 | C11 | 1.259733 |
| N6 | C15 | 1.387974 |
| N7 | C25 | 1.307372 |
| N8 | C18 | 1.308898 |
| N8 | C25 | 1.349695 |
| C9 | H26 | 1.091001 |
| C9 | H27 | 1.090280 |
| C9 | C11 | 1.517205 |
| C10 | H28 | 1.091469 |
| C10 | H29 | 1.089297 |
| C10 | C12 | 1.498975 |
| C12 | C13 | 1.392451 |
| C12 | C14 | 1.390236 |
| C13 | H30 | 1.083617 |
| C13 | C16 | 1.385038 |
| C14 | C17 | 1.387698 |
| C14 | H31 | 1.081608 |
| C15 | C20 | 1.393995 |
| C15 | C19 | 1.395314 |
| C16 | C21 | 1.386950 |
| C16 | H32 | 1.081568 |
| C17 | H33 | 1.081735 |
| C17 | C21 | 1.384674 |
| C18 | H34 | 1.079466 |
| C19 | C22 | 1.384494 |
| C20 | C23 | 1.382281 |
| C20 | H35 | 1.082153 |
| C22 | C24 | 1.383129 |
| C22 | H36 | 1.081312 |
| C23 | C24 | 1.385924 |
| C23 | H37 | 1.081263 |
| C25 | H38 | 1.078677 |
Solvation input
| CPCM Dielectric | -0.02589164Eh |
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 | -2653.54087691 | Eh |
| Nuclear Repulsion | 2760.31746926 | Eh |
| Electronic Energy | -5413.85834617 | Eh |
| One Electron Energy | -9136.38475950 | Eh |
| Two Electron Energy | 3722.52641333 | Eh |
| Potential Energy | -5300.75462118 | Eh |
| Kinetic Energy | 2647.21374427 | Eh |
| Virial Ratio | 2.00239011 | |
| Dispersion correction | -0.025047456 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.90914 | -7.36722 | 1.54192 |
| y | -11.08416 | 9.51494 | -1.56922 |
| z | -3.01305 | 3.55453 | 0.54147 |
| μ [Debye] | 5.75881 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54087691 | Eh |
| Final Single Point Energy | -2653.56592437 | |
| CPCM Dielectric | -0.02589164 | Eh |
| Nuclear Repulsion | 2760.31746926 | Eh |
| Dispersion correction | -0.025047456 | Eh |
Report data
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