GENERAL INFO
| Title: | imibenconazole_trans_CONF20_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436760 |
| 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 | 1.721837 |
| Cl2 | C21 | 1.732868 |
| Cl3 | C24 | 1.729323 |
| S4 | C10 | 1.815733 |
| S4 | C11 | 1.763115 |
| N5 | C18 | 1.334962 |
| N5 | C9 | 1.445598 |
| N5 | N7 | 1.335496 |
| N6 | C11 | 1.263873 |
| N6 | C15 | 1.382156 |
| N7 | C25 | 1.308399 |
| N8 | C25 | 1.347121 |
| N8 | C18 | 1.310265 |
| C9 | H26 | 1.087579 |
| C9 | H27 | 1.088161 |
| C9 | C11 | 1.513333 |
| C10 | H29 | 1.093401 |
| C10 | C12 | 1.500827 |
| C10 | H28 | 1.088219 |
| C12 | C13 | 1.390581 |
| C12 | C14 | 1.390873 |
| C13 | H30 | 1.083141 |
| C13 | C16 | 1.385608 |
| C14 | H31 | 1.083018 |
| C14 | C17 | 1.385166 |
| C15 | C19 | 1.397060 |
| C15 | C20 | 1.393377 |
| C16 | H32 | 1.081246 |
| C16 | C21 | 1.384456 |
| C17 | C21 | 1.384865 |
| C17 | H33 | 1.080897 |
| C18 | H34 | 1.078130 |
| C19 | C22 | 1.382486 |
| C20 | H35 | 1.082528 |
| C20 | C23 | 1.384503 |
| C22 | H36 | 1.081076 |
| C22 | C24 | 1.385912 |
| C23 | C24 | 1.385183 |
| C23 | H37 | 1.080870 |
| C25 | H38 | 1.078491 |
Solvation input
| CPCM Dielectric | -0.02899572Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| 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 | -2653.52558360 | Eh |
| Nuclear Repulsion | 2879.05310613 | Eh |
| Electronic Energy | -5532.57868974 | Eh |
| One Electron Energy | -9373.58249588 | Eh |
| Two Electron Energy | 3841.00380615 | Eh |
| Potential Energy | -5300.76627979 | Eh |
| Kinetic Energy | 2647.24069619 | Eh |
| Virial Ratio | 2.00237413 | |
| Dispersion correction | -0.029201428 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.50795 | -1.56366 | 0.94429 |
| y | 18.59124 | -18.24482 | 0.34642 |
| z | -6.59119 | 4.16117 | -2.43001 |
| μ [Debye] | 6.68481 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5255836 | Eh |
| Final Single Point Energy | -2653.55478503 | |
| CPCM Dielectric | -0.02899572 | Eh |
| Nuclear Repulsion | 2879.05310613 | Eh |
| Dispersion correction | -0.029201428 | Eh |
Report data
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