GENERAL INFO
| Title: | imibenconazole_cis_CONF80_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436897 |
| 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 | 1.728461 |
| Cl2 | C21 | 1.733261 |
| Cl3 | C24 | 1.730787 |
| S4 | C11 | 1.752254 |
| S4 | C10 | 1.800890 |
| N5 | C18 | 1.335023 |
| N5 | C9 | 1.437987 |
| N5 | N7 | 1.335476 |
| N6 | C11 | 1.263163 |
| N6 | C15 | 1.391713 |
| N7 | C25 | 1.306123 |
| N8 | C25 | 1.348465 |
| N8 | C18 | 1.308719 |
| C9 | H27 | 1.089988 |
| C9 | H26 | 1.090799 |
| C9 | C11 | 1.515241 |
| C10 | C12 | 1.506229 |
| C10 | H29 | 1.091920 |
| C10 | H28 | 1.090612 |
| C12 | C14 | 1.387134 |
| C12 | C13 | 1.394256 |
| C13 | C16 | 1.384376 |
| C13 | H30 | 1.083243 |
| C14 | C17 | 1.388672 |
| C14 | H31 | 1.081241 |
| C15 | C20 | 1.393737 |
| C15 | C19 | 1.395474 |
| C16 | H32 | 1.081349 |
| C16 | C21 | 1.387040 |
| C17 | H33 | 1.081339 |
| C17 | C21 | 1.383080 |
| C18 | H34 | 1.079094 |
| C19 | C22 | 1.384664 |
| C20 | H35 | 1.081825 |
| C20 | C23 | 1.382263 |
| C22 | C24 | 1.382634 |
| C22 | H36 | 1.081110 |
| C23 | C24 | 1.385538 |
| C23 | H37 | 1.080932 |
| C25 | H38 | 1.078344 |
Solvation input
| CPCM Dielectric | -0.03217020Eh |
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 | -2653.52873339 | Eh |
| Nuclear Repulsion | 2759.91356755 | Eh |
| Electronic Energy | -5413.44230094 | Eh |
| One Electron Energy | -9135.90407961 | Eh |
| Two Electron Energy | 3722.46177868 | Eh |
| Potential Energy | -5300.75730256 | Eh |
| Kinetic Energy | 2647.22856917 | Eh |
| Virial Ratio | 2.00237991 | |
| Dispersion correction | -0.025130790 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.78265 | 0.14494 | 0.92760 |
| y | -18.58220 | 16.27978 | -2.30242 |
| z | -8.07078 | 7.13566 | -0.93512 |
| μ [Debye] | 6.74225 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52873339 | Eh |
| Final Single Point Energy | -2653.55386418 | |
| CPCM Dielectric | -0.0321702 | Eh |
| Nuclear Repulsion | 2759.91356755 | Eh |
| Dispersion correction | -0.025130790 | Eh |
Report data
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