GENERAL INFO
| Title: | imibenconazole_cis_CONF35_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436971 |
| 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 | 1.723976 |
| Cl2 | C21 | 1.733576 |
| Cl3 | C24 | 1.731317 |
| S4 | C11 | 1.753476 |
| S4 | C10 | 1.819327 |
| N5 | C9 | 1.434657 |
| N5 | C18 | 1.337020 |
| N5 | N7 | 1.334253 |
| N6 | C11 | 1.258079 |
| N6 | C15 | 1.383821 |
| N7 | C25 | 1.307730 |
| N8 | C18 | 1.308770 |
| N8 | C25 | 1.349431 |
| C9 | H27 | 1.091066 |
| C9 | H26 | 1.092029 |
| C9 | C11 | 1.515083 |
| C10 | C12 | 1.499920 |
| C10 | H28 | 1.088857 |
| C10 | H29 | 1.091887 |
| C12 | C14 | 1.391694 |
| C12 | C13 | 1.390154 |
| C13 | H30 | 1.082132 |
| C13 | C16 | 1.386642 |
| C14 | H31 | 1.083347 |
| C14 | C17 | 1.385806 |
| C15 | C19 | 1.395018 |
| C15 | C20 | 1.394819 |
| C16 | C21 | 1.384673 |
| C16 | H32 | 1.081573 |
| C17 | H33 | 1.081646 |
| C17 | C21 | 1.386611 |
| C18 | H34 | 1.078811 |
| C19 | C22 | 1.384229 |
| C20 | C23 | 1.383353 |
| C20 | H35 | 1.082699 |
| C22 | C24 | 1.384660 |
| C22 | H36 | 1.081232 |
| C23 | C24 | 1.385121 |
| C23 | H37 | 1.081286 |
| C25 | H38 | 1.078859 |
Solvation input
| CPCM Dielectric | -0.02917528Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| 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 | -2653.54018017 | Eh |
| Nuclear Repulsion | 2805.39461843 | Eh |
| Electronic Energy | -5458.93479861 | Eh |
| One Electron Energy | -9226.69785960 | Eh |
| Two Electron Energy | 3767.76306100 | Eh |
| Potential Energy | -5300.76220799 | Eh |
| Kinetic Energy | 2647.22202781 | Eh |
| Virial Ratio | 2.00238671 | |
| Dispersion correction | -0.026288758 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.85885 | -6.96192 | 1.89693 |
| y | -13.93701 | 12.76334 | -1.17367 |
| z | 5.44845 | -4.44410 | 1.00435 |
| μ [Debye] | 6.21809 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54018017 | Eh |
| Final Single Point Energy | -2653.56646893 | |
| CPCM Dielectric | -0.02917528 | Eh |
| Nuclear Repulsion | 2805.39461843 | Eh |
| Dispersion correction | -0.026288758 | Eh |
Report data
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