GENERAL INFO
| Title: | imibenconazole_trans_CONF38_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208656 |
| 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 | 1.716283 |
| Cl2 | C21 | 1.728265 |
| Cl3 | C24 | 1.725757 |
| S4 | C10 | 1.811161 |
| S4 | C11 | 1.742920 |
| N5 | C9 | 1.437027 |
| N5 | C18 | 1.342919 |
| N5 | N7 | 1.335526 |
| N6 | C15 | 1.391345 |
| N6 | C11 | 1.261337 |
| N7 | C25 | 1.309669 |
| N8 | C25 | 1.350383 |
| N8 | C18 | 1.305423 |
| C9 | C11 | 1.520171 |
| C9 | H27 | 1.090737 |
| C9 | H26 | 1.090354 |
| C10 | C12 | 1.503562 |
| C10 | H29 | 1.092931 |
| C10 | H28 | 1.089805 |
| C12 | C13 | 1.389493 |
| C12 | C14 | 1.389048 |
| C13 | C16 | 1.384990 |
| C13 | H30 | 1.082675 |
| C14 | C17 | 1.384511 |
| C14 | H31 | 1.082787 |
| C15 | C19 | 1.397003 |
| C15 | C20 | 1.392044 |
| C16 | C21 | 1.385586 |
| C16 | H32 | 1.081170 |
| C17 | C21 | 1.384484 |
| C17 | H33 | 1.081027 |
| C18 | H34 | 1.079857 |
| C19 | C22 | 1.384190 |
| C20 | C23 | 1.385346 |
| C20 | H35 | 1.082606 |
| C22 | C24 | 1.385797 |
| C22 | H36 | 1.080755 |
| C23 | C24 | 1.384857 |
| C23 | H37 | 1.080953 |
| C25 | H38 | 1.078558 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.50814620 | Eh |
| Nuclear Repulsion | 2853.30050449 | Eh |
| Electronic Energy | -5506.80865069 | Eh |
| One Electron Energy | -9322.73796732 | Eh |
| Two Electron Energy | 3815.92931664 | Eh |
| Potential Energy | -5300.75239597 | Eh |
| Kinetic Energy | 2647.24424977 | Eh |
| Virial Ratio | 2.00236620 | |
| Dispersion correction | -0.026852396 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.40359 | 1.70086 | 0.29728 |
| y | 17.49517 | -16.34171 | 1.15346 |
| z | -8.36952 | 6.73081 | -1.63871 |
| μ [Debye] | 5.14941 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5081462 | Eh |
| Final Single Point Energy | -2653.53499859 | |
| Nuclear Repulsion | 2853.30050449 | Eh |
| Dispersion correction | -0.026852396 | Eh |
Report data
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