GENERAL INFO
| Title: | imibenconazole_trans_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436778 |
| 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 | 1.726092 |
| Cl2 | C21 | 1.732944 |
| Cl3 | C24 | 1.730679 |
| S4 | C10 | 1.819982 |
| S4 | C11 | 1.754626 |
| N5 | C18 | 1.337749 |
| N5 | N7 | 1.335191 |
| N5 | C9 | 1.436293 |
| N6 | C11 | 1.257392 |
| N6 | C15 | 1.384486 |
| N7 | C25 | 1.306782 |
| N8 | C25 | 1.349859 |
| N8 | C18 | 1.308782 |
| C9 | H27 | 1.092068 |
| C9 | H26 | 1.090021 |
| C9 | C11 | 1.515315 |
| C10 | H29 | 1.088814 |
| C10 | H28 | 1.091885 |
| C10 | C12 | 1.499519 |
| C12 | C14 | 1.391855 |
| C12 | C13 | 1.390247 |
| C13 | C16 | 1.386706 |
| C13 | H30 | 1.082069 |
| C14 | H31 | 1.083427 |
| C14 | C17 | 1.385576 |
| C15 | C20 | 1.394435 |
| C15 | C19 | 1.393946 |
| C16 | H32 | 1.081677 |
| C16 | C21 | 1.384611 |
| C17 | H33 | 1.081667 |
| C17 | C21 | 1.386812 |
| C18 | H34 | 1.078785 |
| C19 | C22 | 1.384102 |
| C20 | C23 | 1.382218 |
| C20 | H35 | 1.082099 |
| C22 | C24 | 1.384734 |
| C22 | H36 | 1.081268 |
| C23 | C24 | 1.385372 |
| C23 | H37 | 1.081346 |
| C25 | H38 | 1.078698 |
Solvation input
| CPCM Dielectric | -0.02676977Eh |
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 | -2653.53921454 | Eh |
| Nuclear Repulsion | 2804.18491484 | Eh |
| Electronic Energy | -5457.72412939 | Eh |
| One Electron Energy | -9224.25592330 | Eh |
| Two Electron Energy | 3766.53179391 | Eh |
| Potential Energy | -5300.76204431 | Eh |
| Kinetic Energy | 2647.22282976 | Eh |
| Virial Ratio | 2.00238604 | |
| Dispersion correction | -0.026386173 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.53709 | 5.85910 | -1.67799 |
| y | 15.60055 | -13.61216 | 1.98839 |
| z | -3.60205 | 3.38235 | -0.21969 |
| μ [Debye] | 6.63677 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53921454 | Eh |
| Final Single Point Energy | -2653.56560072 | |
| CPCM Dielectric | -0.02676977 | Eh |
| Nuclear Repulsion | 2804.18491484 | Eh |
| Dispersion correction | -0.026386173 | Eh |
Report data
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