GENERAL INFO
| Title: | imibenconazole_cis_CONF45_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208715 |
| 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 | 1.730412 |
| Cl2 | C21 | 1.732433 |
| Cl3 | C24 | 1.729901 |
| S4 | C10 | 1.819082 |
| S4 | C11 | 1.753003 |
| N5 | C9 | 1.434226 |
| N5 | N7 | 1.335316 |
| N5 | C18 | 1.334898 |
| N6 | C15 | 1.388607 |
| N6 | C11 | 1.262457 |
| N7 | C25 | 1.306981 |
| N8 | C25 | 1.347420 |
| N8 | C18 | 1.307938 |
| C9 | C11 | 1.515012 |
| C9 | H26 | 1.090978 |
| C9 | H27 | 1.090815 |
| C10 | C12 | 1.497612 |
| C10 | H29 | 1.090722 |
| C10 | H28 | 1.088707 |
| C12 | C13 | 1.393092 |
| C12 | C14 | 1.389303 |
| C13 | C16 | 1.384001 |
| C13 | H30 | 1.083212 |
| C14 | C17 | 1.388429 |
| C14 | H31 | 1.082766 |
| C15 | C19 | 1.396752 |
| C15 | C20 | 1.394505 |
| C16 | C21 | 1.388180 |
| C16 | H32 | 1.081276 |
| C17 | C21 | 1.383740 |
| C17 | H33 | 1.081330 |
| C18 | H34 | 1.078794 |
| C19 | C22 | 1.384948 |
| C20 | C23 | 1.382016 |
| C20 | H35 | 1.081233 |
| C22 | C24 | 1.382925 |
| C22 | H36 | 1.081137 |
| C23 | C24 | 1.385493 |
| C23 | H37 | 1.080934 |
| C25 | H38 | 1.078387 |
Solvation input
| CPCM Dielectric | -0.02902390Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.52976857 | Eh |
| Nuclear Repulsion | 2666.54578699 | Eh |
| Electronic Energy | -5320.07555556 | Eh |
| One Electron Energy | -8948.77637015 | Eh |
| Two Electron Energy | 3628.70081459 | Eh |
| Potential Energy | -5300.75971333 | Eh |
| Kinetic Energy | 2647.22994476 | Eh |
| Virial Ratio | 2.00237978 | |
| Dispersion correction | -0.023248792 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.13207 | -5.44883 | 0.68324 |
| y | -7.11938 | 6.54499 | -0.57438 |
| z | -0.31663 | 1.76384 | 1.44720 |
| μ [Debye] | 4.32191 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52976857 | Eh |
| Final Single Point Energy | -2653.55301736 | |
| CPCM Dielectric | -0.0290239 | Eh |
| Nuclear Repulsion | 2666.54578699 | Eh |
| Dispersion correction | -0.023248792 | Eh |
Report data
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