GENERAL INFO
| Title: | imibenconazole_trans_CONF68_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208643 |
| 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 | 1.726757 |
| Cl2 | C21 | 1.727405 |
| Cl3 | C24 | 1.724737 |
| S4 | C10 | 1.814610 |
| S4 | C11 | 1.753849 |
| N5 | C9 | 1.437395 |
| N5 | C18 | 1.342140 |
| N5 | N7 | 1.335356 |
| N6 | C15 | 1.388299 |
| N6 | C11 | 1.260880 |
| N7 | C25 | 1.310055 |
| N8 | C25 | 1.350480 |
| N8 | C18 | 1.306828 |
| C9 | C11 | 1.516423 |
| C9 | H27 | 1.090583 |
| C9 | H26 | 1.089620 |
| C10 | C12 | 1.502369 |
| C10 | H28 | 1.092353 |
| C10 | H29 | 1.089022 |
| C12 | C13 | 1.391283 |
| C12 | C14 | 1.389250 |
| C13 | C16 | 1.385239 |
| C13 | H30 | 1.083128 |
| C14 | C17 | 1.386346 |
| C14 | H31 | 1.082553 |
| C15 | C19 | 1.395837 |
| C15 | C20 | 1.394848 |
| C16 | C21 | 1.386634 |
| C16 | H32 | 1.081226 |
| C17 | C21 | 1.385370 |
| C17 | H33 | 1.081357 |
| C18 | H34 | 1.079879 |
| C19 | C22 | 1.386036 |
| C20 | C23 | 1.381926 |
| C20 | H35 | 1.082583 |
| C22 | C24 | 1.383620 |
| C22 | H36 | 1.080739 |
| C23 | C24 | 1.386933 |
| C23 | H37 | 1.080859 |
| C25 | H38 | 1.078411 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51077116 | Eh |
| Nuclear Repulsion | 2748.08054225 | Eh |
| Electronic Energy | -5401.59131340 | Eh |
| One Electron Energy | -9111.12490972 | Eh |
| Two Electron Energy | 3709.53359632 | Eh |
| Potential Energy | -5300.74130920 | Eh |
| Kinetic Energy | 2647.23053804 | Eh |
| Virial Ratio | 2.00237238 | |
| Dispersion correction | -0.024294051 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.53316 | 8.19673 | -0.33643 |
| y | 14.61682 | -15.01665 | -0.39983 |
| z | 0.53624 | 0.09543 | 0.63166 |
| μ [Debye] | 2.08373 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51077116 | Eh |
| Final Single Point Energy | -2653.53506521 | |
| Nuclear Repulsion | 2748.08054225 | Eh |
| Dispersion correction | -0.024294051 | Eh |
Report data
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