GENERAL INFO
| Title: | imibenconazole_trans_CONF97_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208623 |
| 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 | 1.728598 |
| Cl2 | C21 | 1.727755 |
| Cl3 | C24 | 1.725037 |
| S4 | C10 | 1.816774 |
| S4 | C11 | 1.750704 |
| N5 | C9 | 1.435170 |
| N5 | C18 | 1.343500 |
| N5 | N7 | 1.337335 |
| N6 | C15 | 1.389083 |
| N6 | C11 | 1.260695 |
| N7 | C25 | 1.309454 |
| N8 | C25 | 1.350725 |
| N8 | C18 | 1.305522 |
| C9 | C11 | 1.515456 |
| C9 | H26 | 1.090568 |
| C9 | H27 | 1.089854 |
| C10 | C12 | 1.500854 |
| C10 | H29 | 1.092006 |
| C10 | H28 | 1.089160 |
| C12 | C14 | 1.390930 |
| C12 | C13 | 1.389409 |
| C13 | C16 | 1.386229 |
| C13 | H30 | 1.082025 |
| C14 | C17 | 1.384605 |
| C14 | H31 | 1.083258 |
| C15 | C19 | 1.395068 |
| C15 | C20 | 1.393960 |
| C16 | C21 | 1.384998 |
| C16 | H32 | 1.081238 |
| C17 | C21 | 1.386514 |
| C17 | H33 | 1.081088 |
| C18 | H34 | 1.079398 |
| C19 | C22 | 1.385513 |
| C20 | C23 | 1.382444 |
| C20 | H35 | 1.082309 |
| C22 | C24 | 1.384098 |
| C22 | H36 | 1.080731 |
| C23 | C24 | 1.386538 |
| C23 | H37 | 1.080916 |
| C25 | H38 | 1.078364 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51181018 | Eh |
| Nuclear Repulsion | 2694.18949151 | Eh |
| Electronic Energy | -5347.70130169 | Eh |
| One Electron Energy | -9003.35162304 | Eh |
| Two Electron Energy | 3655.65032135 | Eh |
| Potential Energy | -5300.74196515 | Eh |
| Kinetic Energy | 2647.23015497 | Eh |
| Virial Ratio | 2.00237292 | |
| Dispersion correction | -0.022523014 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.05388 | 5.63989 | -0.41400 |
| y | 14.95052 | -15.29233 | -0.34181 |
| z | 4.04563 | -4.32638 | -0.28076 |
| μ [Debye] | 1.53995 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51181018 | Eh |
| Final Single Point Energy | -2653.5343332 | |
| Nuclear Repulsion | 2694.18949151 | Eh |
| Dispersion correction | -0.022523014 | Eh |
Report data
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