GENERAL INFO
| Title: | imibenconazole_trans_CONF92_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436839 |
| 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 | 1.724392 |
| Cl2 | C21 | 1.726262 |
| Cl3 | C24 | 1.725545 |
| S4 | C10 | 1.820676 |
| S4 | C11 | 1.759308 |
| N5 | C18 | 1.340688 |
| N5 | C9 | 1.442768 |
| N5 | N7 | 1.338022 |
| N6 | C15 | 1.393628 |
| N6 | C11 | 1.264813 |
| N7 | C25 | 1.311735 |
| N8 | C18 | 1.308289 |
| N8 | C25 | 1.347571 |
| C9 | H26 | 1.089751 |
| C9 | H27 | 1.087265 |
| C9 | C11 | 1.508654 |
| C10 | C12 | 1.501518 |
| C10 | H29 | 1.092942 |
| C10 | H28 | 1.088898 |
| C12 | C13 | 1.391603 |
| C12 | C14 | 1.391128 |
| C13 | H30 | 1.083041 |
| C13 | C16 | 1.383812 |
| C14 | H31 | 1.083720 |
| C14 | C17 | 1.387067 |
| C15 | C20 | 1.391852 |
| C15 | C19 | 1.394163 |
| C16 | C21 | 1.387576 |
| C16 | H32 | 1.081211 |
| C17 | H33 | 1.081156 |
| C17 | C21 | 1.384164 |
| C18 | H34 | 1.079253 |
| C19 | C22 | 1.384985 |
| C20 | H35 | 1.081676 |
| C20 | C23 | 1.382468 |
| C22 | C24 | 1.383926 |
| C22 | H36 | 1.080703 |
| C23 | C24 | 1.385977 |
| C23 | H37 | 1.080757 |
| C25 | H38 | 1.078592 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51264245 | Eh |
| Nuclear Repulsion | 2670.80251267 | Eh |
| Electronic Energy | -5324.31515512 | Eh |
| One Electron Energy | -8956.63063258 | Eh |
| Two Electron Energy | 3632.31547746 | Eh |
| Potential Energy | -5300.73522497 | Eh |
| Kinetic Energy | 2647.22258251 | Eh |
| Virial Ratio | 2.00237610 | |
| Dispersion correction | -0.022240004 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.30209 | 9.38210 | -0.92000 |
| y | 12.56417 | -12.81458 | -0.25041 |
| z | 4.28367 | -4.44439 | -0.16072 |
| μ [Debye] | 2.45771 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51264245 | Eh |
| Final Single Point Energy | -2653.53488246 | |
| Nuclear Repulsion | 2670.80251267 | Eh |
| Dispersion correction | -0.022240004 | Eh |
Report data
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