GENERAL INFO
| Title: | imibenconazole_trans_CONF71_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208640 |
| 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 | 1.730987 |
| Cl2 | C21 | 1.726187 |
| Cl3 | C24 | 1.725020 |
| S4 | C10 | 1.818263 |
| S4 | C11 | 1.746011 |
| N5 | C9 | 1.433534 |
| N5 | C18 | 1.342563 |
| N5 | N7 | 1.334977 |
| N6 | C15 | 1.389650 |
| N6 | C11 | 1.260665 |
| N7 | C25 | 1.310189 |
| N8 | C25 | 1.350212 |
| N8 | C18 | 1.305333 |
| C9 | C11 | 1.518853 |
| C9 | H27 | 1.091642 |
| C9 | H26 | 1.091484 |
| C10 | C12 | 1.497680 |
| C10 | H28 | 1.090061 |
| C10 | H29 | 1.089286 |
| C12 | C14 | 1.391063 |
| C12 | C13 | 1.389536 |
| C13 | C16 | 1.385719 |
| C13 | H30 | 1.083075 |
| C14 | C17 | 1.383978 |
| C14 | H31 | 1.083182 |
| C15 | C19 | 1.394893 |
| C15 | C20 | 1.393743 |
| C16 | C21 | 1.385198 |
| C16 | H32 | 1.081022 |
| C17 | C21 | 1.386542 |
| C17 | H33 | 1.081015 |
| C18 | H34 | 1.079400 |
| C19 | C22 | 1.385378 |
| C20 | C23 | 1.380954 |
| C20 | H35 | 1.081155 |
| C22 | C24 | 1.383064 |
| C22 | H36 | 1.080809 |
| C23 | C24 | 1.386285 |
| C23 | H37 | 1.080614 |
| C25 | H38 | 1.078548 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51260141 | Eh |
| Nuclear Repulsion | 2629.51214424 | Eh |
| Electronic Energy | -5283.02474565 | Eh |
| One Electron Energy | -8874.35785038 | Eh |
| Two Electron Energy | 3591.33310473 | Eh |
| Potential Energy | -5300.74170796 | Eh |
| Kinetic Energy | 2647.22910655 | Eh |
| Virial Ratio | 2.00237361 | |
| Dispersion correction | -0.022709281 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.33112 | 1.81712 | -0.51399 |
| y | 9.42343 | -9.44030 | -0.01688 |
| z | -3.51434 | 3.75966 | 0.24532 |
| μ [Debye] | 1.44828 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51260141 | Eh |
| Final Single Point Energy | -2653.53531069 | |
| Nuclear Repulsion | 2629.51214424 | Eh |
| Dispersion correction | -0.022709281 | Eh |
Report data
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