GENERAL INFO
| Title: | imibenconazole_trans_CONF42_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436860 |
| 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 | 1.719870 |
| Cl2 | C21 | 1.727604 |
| Cl3 | C24 | 1.725390 |
| S4 | C10 | 1.818615 |
| S4 | C11 | 1.749410 |
| N5 | C18 | 1.343390 |
| N5 | C9 | 1.432790 |
| N5 | N7 | 1.335095 |
| N6 | C11 | 1.258727 |
| N6 | C15 | 1.388995 |
| N7 | C25 | 1.309152 |
| N8 | C25 | 1.351284 |
| N8 | C18 | 1.305161 |
| C9 | H26 | 1.091429 |
| C9 | H27 | 1.091518 |
| C9 | C11 | 1.520378 |
| C10 | H29 | 1.088982 |
| C10 | H28 | 1.091609 |
| C10 | C12 | 1.499379 |
| C12 | C14 | 1.391915 |
| C12 | C13 | 1.389674 |
| C13 | H30 | 1.081556 |
| C13 | C16 | 1.386932 |
| C14 | H31 | 1.083512 |
| C14 | C17 | 1.383779 |
| C15 | C19 | 1.394910 |
| C15 | C20 | 1.393023 |
| C16 | H32 | 1.081137 |
| C16 | C21 | 1.384388 |
| C17 | H33 | 1.081148 |
| C17 | C21 | 1.387219 |
| C18 | H34 | 1.079116 |
| C19 | C22 | 1.383831 |
| C20 | H35 | 1.083040 |
| C20 | C23 | 1.384279 |
| C22 | H36 | 1.080567 |
| C22 | C24 | 1.385290 |
| C23 | C24 | 1.385137 |
| C23 | H37 | 1.081055 |
| C25 | H38 | 1.078294 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.50928773 | Eh |
| Nuclear Repulsion | 2771.13254465 | Eh |
| Electronic Energy | -5424.64183238 | Eh |
| One Electron Energy | -9157.87533537 | Eh |
| Two Electron Energy | 3733.23350299 | Eh |
| Potential Energy | -5300.74595283 | Eh |
| Kinetic Energy | 2647.23666510 | Eh |
| Virial Ratio | 2.00236950 | |
| Dispersion correction | -0.025524949 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.44063 | 6.32264 | -1.11800 |
| y | 13.45731 | -12.80286 | 0.65444 |
| z | -4.25386 | 3.54732 | -0.70654 |
| μ [Debye] | 3.75069 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.50928773 | Eh |
| Final Single Point Energy | -2653.53481268 | |
| Nuclear Repulsion | 2771.13254465 | Eh |
| Dispersion correction | -0.025524949 | Eh |
Report data
This HTML file
