GENERAL INFO
| Title: | imibenconazole_trans_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436889 |
| 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 | 1.728641 |
| Cl2 | C21 | 1.727316 |
| Cl3 | C24 | 1.725386 |
| S4 | C11 | 1.752350 |
| S4 | C10 | 1.817009 |
| N5 | C18 | 1.342724 |
| N5 | C9 | 1.432084 |
| N5 | N7 | 1.335351 |
| N6 | C11 | 1.257054 |
| N6 | C15 | 1.387256 |
| N7 | C25 | 1.310079 |
| N8 | C18 | 1.305309 |
| N8 | C25 | 1.350473 |
| C9 | H26 | 1.091790 |
| C9 | C11 | 1.515781 |
| C9 | H27 | 1.091662 |
| C10 | C12 | 1.500198 |
| C10 | H28 | 1.089128 |
| C10 | H29 | 1.092149 |
| C12 | C13 | 1.390510 |
| C12 | C14 | 1.388906 |
| C13 | H30 | 1.083364 |
| C13 | C16 | 1.384163 |
| C14 | H31 | 1.082110 |
| C14 | C17 | 1.385479 |
| C15 | C20 | 1.393444 |
| C15 | C19 | 1.396511 |
| C16 | C21 | 1.386512 |
| C16 | H32 | 1.081225 |
| C17 | C21 | 1.383939 |
| C17 | H33 | 1.080978 |
| C18 | H34 | 1.079473 |
| C19 | C22 | 1.385287 |
| C20 | C23 | 1.381287 |
| C20 | H35 | 1.081283 |
| C22 | C24 | 1.383121 |
| C22 | H36 | 1.080821 |
| C23 | C24 | 1.385965 |
| C23 | H37 | 1.080716 |
| C25 | H38 | 1.078578 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51070418 | Eh |
| Nuclear Repulsion | 2840.41288234 | Eh |
| Electronic Energy | -5493.92358652 | Eh |
| One Electron Energy | -9296.64002512 | Eh |
| Two Electron Energy | 3802.71643860 | Eh |
| Potential Energy | -5300.75504358 | Eh |
| Kinetic Energy | 2647.24433940 | Eh |
| Virial Ratio | 2.00236713 | |
| Dispersion correction | -0.027251663 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.48362 | -0.26633 | -0.74996 |
| y | 18.27171 | -17.26469 | 1.00702 |
| z | -6.27637 | 6.13955 | -0.13682 |
| μ [Debye] | 3.21037 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51070418 | Eh |
| Final Single Point Energy | -2653.53795584 | |
| Nuclear Repulsion | 2840.41288234 | Eh |
| Dispersion correction | -0.027251663 | Eh |
Report data
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