GENERAL INFO
| Title: | imibenconazole_trans_CONF36_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208657 |
| 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 | 1.726654 |
| Cl2 | C21 | 1.728077 |
| Cl3 | C24 | 1.725731 |
| S4 | C10 | 1.817732 |
| S4 | C11 | 1.751600 |
| N5 | C9 | 1.434243 |
| N5 | C18 | 1.343301 |
| N5 | N7 | 1.336291 |
| N6 | C15 | 1.387789 |
| N6 | C11 | 1.259850 |
| N7 | C25 | 1.309000 |
| N8 | C25 | 1.351007 |
| N8 | C18 | 1.305143 |
| C9 | C11 | 1.513750 |
| C9 | H26 | 1.091674 |
| C9 | H27 | 1.090273 |
| C10 | C12 | 1.500269 |
| C10 | H29 | 1.092128 |
| C10 | H28 | 1.089062 |
| C12 | C13 | 1.390673 |
| C12 | C14 | 1.388821 |
| C13 | C16 | 1.384198 |
| C13 | H30 | 1.083387 |
| C14 | C17 | 1.385532 |
| C14 | H31 | 1.082033 |
| C15 | C19 | 1.396806 |
| C15 | C20 | 1.393743 |
| C16 | C21 | 1.386464 |
| C16 | H32 | 1.081183 |
| C17 | C21 | 1.383984 |
| C17 | H33 | 1.081025 |
| C18 | H34 | 1.079378 |
| C19 | C22 | 1.385855 |
| C20 | C23 | 1.382022 |
| C20 | H35 | 1.081658 |
| C22 | C24 | 1.383677 |
| C22 | H36 | 1.080739 |
| C23 | C24 | 1.386470 |
| C23 | H37 | 1.080777 |
| C25 | H38 | 1.078412 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51211304 | Eh |
| Nuclear Repulsion | 2748.92756378 | Eh |
| Electronic Energy | -5402.43967682 | Eh |
| One Electron Energy | -9113.31893821 | Eh |
| Two Electron Energy | 3710.87926139 | Eh |
| Potential Energy | -5300.75108033 | Eh |
| Kinetic Energy | 2647.23896729 | Eh |
| Virial Ratio | 2.00236969 | |
| Dispersion correction | -0.023576225 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.04774 | -3.19948 | -0.15173 |
| y | 20.15015 | -20.11858 | 0.03157 |
| z | -5.43237 | 5.11645 | -0.31592 |
| μ [Debye] | 0.89443 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51211304 | Eh |
| Final Single Point Energy | -2653.53568927 | |
| Nuclear Repulsion | 2748.92756378 | Eh |
| Dispersion correction | -0.023576225 | Eh |
Report data
This HTML file
