GENERAL INFO
| Title: | imibenconazole_trans_CONF10_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208693 |
| 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 | 1.723538 |
| Cl2 | C21 | 1.727369 |
| Cl3 | C24 | 1.726895 |
| S4 | C10 | 1.819277 |
| S4 | C11 | 1.754856 |
| N5 | C9 | 1.434039 |
| N5 | C18 | 1.343157 |
| N5 | N7 | 1.337587 |
| N6 | C15 | 1.390232 |
| N6 | C11 | 1.257089 |
| N7 | C25 | 1.308760 |
| N8 | C25 | 1.351388 |
| N8 | C18 | 1.305547 |
| C9 | C11 | 1.518673 |
| C9 | H26 | 1.092936 |
| C9 | H27 | 1.090379 |
| C10 | C12 | 1.499183 |
| C10 | H29 | 1.091633 |
| C10 | H28 | 1.088924 |
| C12 | C14 | 1.391715 |
| C12 | C13 | 1.389560 |
| C13 | C16 | 1.386714 |
| C13 | H30 | 1.081623 |
| C14 | C17 | 1.383801 |
| C14 | H31 | 1.083518 |
| C15 | C19 | 1.393584 |
| C15 | C20 | 1.391891 |
| C16 | C21 | 1.384510 |
| C16 | H32 | 1.081096 |
| C17 | C21 | 1.387207 |
| C17 | H33 | 1.081154 |
| C18 | H34 | 1.079154 |
| C19 | C22 | 1.383535 |
| C20 | C23 | 1.382605 |
| C20 | H35 | 1.082183 |
| C22 | C24 | 1.384832 |
| C22 | H36 | 1.080511 |
| C23 | C24 | 1.384725 |
| C23 | H37 | 1.080663 |
| C25 | H38 | 1.078327 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.50910906 | Eh |
| Nuclear Repulsion | 2778.37267381 | Eh |
| Electronic Energy | -5431.88178288 | Eh |
| One Electron Energy | -9172.39921095 | Eh |
| Two Electron Energy | 3740.51742807 | Eh |
| Potential Energy | -5300.74446109 | Eh |
| Kinetic Energy | 2647.23535203 | Eh |
| Virial Ratio | 2.00236993 | |
| Dispersion correction | -0.025788162 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.37452 | 7.11350 | -1.26102 |
| y | 13.51396 | -12.40280 | 1.11115 |
| z | 4.31634 | -4.18612 | 0.13021 |
| μ [Debye] | 4.28486 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.50910906 | Eh |
| Final Single Point Energy | -2653.53489722 | |
| Nuclear Repulsion | 2778.37267381 | Eh |
| Dispersion correction | -0.025788162 | Eh |
Report data
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