GENERAL INFO
| Title: | imibenconazole_trans_CONF28_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436868 |
| 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 | 1.725857 |
| Cl2 | C21 | 1.727620 |
| Cl3 | C24 | 1.724926 |
| S4 | C11 | 1.751103 |
| S4 | C10 | 1.818173 |
| N5 | C18 | 1.343315 |
| N5 | N7 | 1.336273 |
| N5 | C9 | 1.434188 |
| N6 | C15 | 1.387823 |
| N6 | C11 | 1.260124 |
| N7 | C25 | 1.309316 |
| N8 | C18 | 1.305265 |
| N8 | C25 | 1.350763 |
| C9 | H26 | 1.091678 |
| C9 | H27 | 1.090197 |
| C9 | C11 | 1.513836 |
| C10 | C12 | 1.500377 |
| C10 | H28 | 1.089067 |
| C10 | H29 | 1.092156 |
| C12 | C14 | 1.390507 |
| C12 | C13 | 1.388992 |
| C13 | H30 | 1.081982 |
| C13 | C16 | 1.385328 |
| C14 | H31 | 1.083345 |
| C14 | C17 | 1.384388 |
| C15 | C20 | 1.393911 |
| C15 | C19 | 1.396995 |
| C16 | H32 | 1.081004 |
| C16 | C21 | 1.384023 |
| C17 | H33 | 1.081195 |
| C17 | C21 | 1.386394 |
| C18 | H34 | 1.079330 |
| C19 | C22 | 1.386065 |
| C20 | C23 | 1.381958 |
| C20 | H35 | 1.081714 |
| C22 | C24 | 1.383581 |
| C22 | H36 | 1.080824 |
| C23 | H37 | 1.080791 |
| C23 | C24 | 1.386638 |
| C25 | H38 | 1.078485 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51196216 | Eh |
| Nuclear Repulsion | 2752.34282198 | Eh |
| Electronic Energy | -5405.85478414 | Eh |
| One Electron Energy | -9120.14390837 | Eh |
| Two Electron Energy | 3714.28912423 | Eh |
| Potential Energy | -5300.75163225 | Eh |
| Kinetic Energy | 2647.23967009 | Eh |
| Virial Ratio | 2.00236937 | |
| Dispersion correction | -0.023669353 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.44117 | -2.61183 | -0.17066 |
| y | 20.63070 | -20.58223 | 0.04847 |
| z | -3.78096 | 3.46004 | -0.32092 |
| μ [Debye] | 0.93206 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51196216 | Eh |
| Final Single Point Energy | -2653.53563151 | |
| Nuclear Repulsion | 2752.34282198 | Eh |
| Dispersion correction | -0.023669353 | Eh |
Report data
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