GENERAL INFO
| Title: | prothioconazole_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434512 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C14H15Cl2N3OS |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C8 | 1.784777 |
| Cl2 | C15 | 1.735166 |
| S3 | C17 | 1.680723 |
| O4 | C11 | 1.396700 |
| O4 | H30 | 0.977891 |
| N5 | C17 | 1.353386 |
| N5 | C12 | 1.446109 |
| N5 | N6 | 1.350087 |
| N6 | H31 | 1.010870 |
| N6 | C18 | 1.320654 |
| N7 | C17 | 1.354988 |
| N7 | C18 | 1.310395 |
| C8 | C11 | 1.530535 |
| C8 | C10 | 1.494762 |
| C8 | C9 | 1.488993 |
| C9 | C10 | 1.498667 |
| C9 | H22 | 1.081472 |
| C9 | H23 | 1.081905 |
| C10 | H25 | 1.083100 |
| C10 | H24 | 1.082108 |
| C11 | C13 | 1.543046 |
| C11 | C12 | 1.542589 |
| C12 | H26 | 1.088935 |
| C12 | H27 | 1.091572 |
| C13 | C14 | 1.498968 |
| C13 | H28 | 1.092239 |
| C13 | H29 | 1.090675 |
| C14 | C15 | 1.393678 |
| C14 | C16 | 1.394770 |
| C15 | C19 | 1.388661 |
| C16 | H32 | 1.083068 |
| C16 | C20 | 1.384495 |
| C18 | H33 | 1.078432 |
| C19 | C21 | 1.385276 |
| C19 | H34 | 1.081767 |
| C20 | H35 | 1.082047 |
| C20 | C21 | 1.387181 |
| C21 | H36 | 1.082096 |
Solvation input
| CPCM Dielectric | -0.04231909Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2100.67857193 | Eh |
| Nuclear Repulsion | 2218.08460082 | Eh |
| Electronic Energy | -4318.76317275 | Eh |
| One Electron Energy | -7296.58395799 | Eh |
| Two Electron Energy | 2977.82078524 | Eh |
| Potential Energy | -4195.96746333 | Eh |
| Kinetic Energy | 2095.28889140 | Eh |
| Virial Ratio | 2.00257229 | |
| Dispersion correction | -0.024203618 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.58438 | -1.89167 | -0.30729 |
| y | -5.26633 | 0.70201 | -4.56431 |
| z | 9.27205 | -8.25575 | 1.01630 |
| μ [Debye] | 11.91131 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2100.67857193 | Eh |
| Final Single Point Energy | -2100.70277555 | |
| CPCM Dielectric | -0.04231909 | Eh |
| Nuclear Repulsion | 2218.08460082 | Eh |
| Dispersion correction | -0.024203618 | Eh |
Report data
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