GENERAL INFO
| Title: | imibenconazole_trans_CONF30_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208661 |
| 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 | 1.731109 |
| Cl2 | C21 | 1.727652 |
| Cl3 | C24 | 1.725065 |
| S4 | C10 | 1.817244 |
| S4 | C11 | 1.747389 |
| N5 | C9 | 1.433266 |
| N5 | C18 | 1.342764 |
| N5 | N7 | 1.335217 |
| N6 | C15 | 1.388444 |
| N6 | C11 | 1.258361 |
| N7 | C25 | 1.310071 |
| N8 | C25 | 1.350586 |
| N8 | C18 | 1.305348 |
| C9 | C11 | 1.518911 |
| C9 | H27 | 1.091517 |
| C9 | H26 | 1.091317 |
| C10 | C12 | 1.499548 |
| C10 | H28 | 1.091527 |
| C10 | H29 | 1.089483 |
| C12 | C14 | 1.391372 |
| C12 | C13 | 1.389320 |
| C13 | C16 | 1.386620 |
| C13 | H30 | 1.081626 |
| C14 | C17 | 1.383612 |
| C14 | H31 | 1.083573 |
| C15 | C19 | 1.394560 |
| C15 | C20 | 1.394216 |
| C16 | C21 | 1.384523 |
| C16 | H32 | 1.081260 |
| C17 | C21 | 1.386697 |
| C17 | H33 | 1.081106 |
| C18 | H34 | 1.079467 |
| C19 | C22 | 1.385272 |
| C20 | C23 | 1.381251 |
| C20 | H35 | 1.081690 |
| C22 | C24 | 1.383186 |
| C22 | H36 | 1.080823 |
| C23 | C24 | 1.386453 |
| C23 | H37 | 1.080692 |
| C25 | H38 | 1.078578 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51175949 | Eh |
| Nuclear Repulsion | 2755.86603894 | Eh |
| Electronic Energy | -5409.37779843 | Eh |
| One Electron Energy | -9127.36682319 | Eh |
| Two Electron Energy | 3717.98902476 | Eh |
| Potential Energy | -5300.73944646 | Eh |
| Kinetic Energy | 2647.22768697 | Eh |
| Virial Ratio | 2.00237383 | |
| Dispersion correction | -0.024918122 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.72248 | 8.15183 | -0.57065 |
| y | 10.14229 | -9.63340 | 0.50889 |
| z | 2.84727 | -1.65596 | 1.19131 |
| μ [Debye] | 3.59808 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51175949 | Eh |
| Final Single Point Energy | -2653.53667761 | |
| Nuclear Repulsion | 2755.86603894 | Eh |
| Dispersion correction | -0.024918122 | Eh |
Report data
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