GENERAL INFO
| Title: | imibenconazole_trans_CONF114_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208686 |
| 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 | 1.724100 |
| Cl2 | C21 | 1.726585 |
| Cl3 | C24 | 1.725814 |
| S4 | C10 | 1.819738 |
| S4 | C11 | 1.760973 |
| N5 | C9 | 1.442190 |
| N5 | C18 | 1.340614 |
| N5 | N7 | 1.336737 |
| N6 | C15 | 1.394591 |
| N6 | C11 | 1.264301 |
| N7 | C25 | 1.311412 |
| N8 | C25 | 1.347880 |
| N8 | C18 | 1.307754 |
| C9 | C11 | 1.509563 |
| C9 | H27 | 1.089436 |
| C9 | H26 | 1.087624 |
| C10 | C12 | 1.502102 |
| C10 | H28 | 1.093180 |
| C10 | H29 | 1.088852 |
| C12 | C14 | 1.391435 |
| C12 | C13 | 1.391189 |
| C13 | C16 | 1.384255 |
| C13 | H30 | 1.082341 |
| C14 | C17 | 1.386592 |
| C14 | H31 | 1.083514 |
| C15 | C19 | 1.394330 |
| C15 | C20 | 1.391183 |
| C16 | C21 | 1.386874 |
| C16 | H32 | 1.081118 |
| C17 | C21 | 1.384586 |
| C17 | H33 | 1.081157 |
| C18 | H34 | 1.079464 |
| C19 | C22 | 1.384364 |
| C20 | C23 | 1.383192 |
| C20 | H35 | 1.081851 |
| C22 | C24 | 1.384624 |
| C22 | H36 | 1.080682 |
| C23 | C24 | 1.385169 |
| C23 | H37 | 1.080726 |
| C25 | H38 | 1.078521 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51243009 | Eh |
| Nuclear Repulsion | 2693.77990301 | Eh |
| Electronic Energy | -5347.29233310 | Eh |
| One Electron Energy | -9002.64989845 | Eh |
| Two Electron Energy | 3655.35756535 | Eh |
| Potential Energy | -5300.74012341 | Eh |
| Kinetic Energy | 2647.22769332 | Eh |
| Virial Ratio | 2.00237408 | |
| Dispersion correction | -0.022770762 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.23766 | -1.47385 | -0.23618 |
| y | 22.41502 | -22.03648 | 0.37854 |
| z | 0.58646 | -0.80654 | -0.22008 |
| μ [Debye] | 1.26455 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51243009 | Eh |
| Final Single Point Energy | -2653.53520085 | |
| Nuclear Repulsion | 2693.77990301 | Eh |
| Dispersion correction | -0.022770762 | Eh |
Report data
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