GENERAL INFO
| Title: | imibenconazole_cis_CONF79_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436899 |
| 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 | 1.726431 |
| Cl2 | C21 | 1.734375 |
| Cl3 | C24 | 1.731143 |
| S4 | C11 | 1.749515 |
| S4 | C10 | 1.817735 |
| N5 | C18 | 1.335955 |
| N5 | N7 | 1.334285 |
| N5 | C9 | 1.435422 |
| N6 | C11 | 1.263177 |
| N6 | C15 | 1.387542 |
| N7 | C25 | 1.305466 |
| N8 | C25 | 1.348207 |
| N8 | C18 | 1.307884 |
| C9 | H26 | 1.088244 |
| C9 | H27 | 1.091295 |
| C9 | C11 | 1.513255 |
| C10 | H29 | 1.091721 |
| C10 | H28 | 1.088465 |
| C10 | C12 | 1.500088 |
| C12 | C14 | 1.390895 |
| C12 | C13 | 1.389683 |
| C13 | C16 | 1.386274 |
| C13 | H30 | 1.082114 |
| C14 | H31 | 1.082892 |
| C14 | C17 | 1.385085 |
| C15 | C19 | 1.398592 |
| C15 | C20 | 1.393598 |
| C16 | C21 | 1.383835 |
| C16 | H32 | 1.081377 |
| C17 | H33 | 1.081388 |
| C17 | C21 | 1.385889 |
| C18 | H34 | 1.078739 |
| C19 | C22 | 1.385415 |
| C20 | H35 | 1.081684 |
| C20 | C23 | 1.383543 |
| C22 | C24 | 1.384251 |
| C22 | H36 | 1.081026 |
| C23 | C24 | 1.385505 |
| C23 | H37 | 1.080984 |
| C25 | H38 | 1.078534 |
Solvation input
| CPCM Dielectric | -0.03272194Eh |
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 | -2653.52938286 | Eh |
| Nuclear Repulsion | 2791.45621106 | Eh |
| Electronic Energy | -5444.98559392 | Eh |
| One Electron Energy | -9199.16353863 | Eh |
| Two Electron Energy | 3754.17794471 | Eh |
| Potential Energy | -5300.78504916 | Eh |
| Kinetic Energy | 2647.25566630 | Eh |
| Virial Ratio | 2.00236989 | |
| Dispersion correction | -0.024402152 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.73924 | -0.17600 | -0.91524 |
| y | -20.77289 | 19.61078 | -1.16211 |
| z | -5.91889 | 3.69906 | -2.21983 |
| μ [Debye] | 6.78036 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52938286 | Eh |
| Final Single Point Energy | -2653.55378501 | |
| CPCM Dielectric | -0.03272194 | Eh |
| Nuclear Repulsion | 2791.45621106 | Eh |
| Dispersion correction | -0.024402152 | Eh |
Report data
This HTML file
