GENERAL INFO
| Title: | Dicloromezotiaz_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352968 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H12Cl3N3O2S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C25 | 1.732233 |
| Cl2 | C26 | 1.732268 |
| Cl3 | C28 | 1.702669 |
| S4 | C28 | 1.721458 |
| S4 | C19 | 1.727974 |
| O5 | C14 | 1.223750 |
| O6 | C15 | 1.219242 |
| N7 | C14 | 1.419868 |
| N7 | C12 | 1.466462 |
| N7 | C10 | 1.360917 |
| N8 | C16 | 1.354484 |
| N8 | C15 | 1.478747 |
| N8 | C10 | 1.359668 |
| N9 | C28 | 1.281207 |
| N9 | C24 | 1.365371 |
| C10 | C13 | 1.413642 |
| C11 | C17 | 1.473640 |
| C11 | C15 | 1.390625 |
| C11 | C14 | 1.415620 |
| C12 | C19 | 1.489550 |
| C12 | H29 | 1.088154 |
| C12 | H30 | 1.087052 |
| C13 | C18 | 1.379142 |
| C13 | C21 | 1.500911 |
| C16 | H31 | 1.077545 |
| C16 | C20 | 1.357169 |
| C17 | C23 | 1.394118 |
| C17 | C22 | 1.395041 |
| C18 | H32 | 1.082507 |
| C18 | C20 | 1.392090 |
| C19 | C24 | 1.357212 |
| C20 | H33 | 1.079514 |
| C21 | H35 | 1.088958 |
| C21 | H36 | 1.088795 |
| C21 | H34 | 1.088586 |
| C22 | H37 | 1.081166 |
| C22 | C26 | 1.382938 |
| C23 | C25 | 1.384022 |
| C23 | H38 | 1.080728 |
| C24 | H39 | 1.081311 |
| C25 | C27 | 1.384660 |
| C26 | C27 | 1.385452 |
| C27 | H40 | 1.081030 |
Solvation input
| CPCM Dielectric | -0.04624131Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -2824.90025187 | Eh |
| Nuclear Repulsion | 3163.03223775 | Eh |
| Electronic Energy | -5987.93248963 | Eh |
| One Electron Energy | -10173.24776032 | Eh |
| Two Electron Energy | 4185.31527069 | Eh |
| Potential Energy | -5642.84325009 | Eh |
| Kinetic Energy | 2817.94299822 | Eh |
| Virial Ratio | 2.00246891 | |
| Dispersion correction | -0.023853794 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.89680 | 16.30070 | -4.59609 |
| y | -7.10859 | 7.13354 | 0.02495 |
| z | -22.86738 | 19.59492 | -3.27245 |
| μ [Debye] | 14.34116 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2824.90025187 | Eh |
| Final Single Point Energy | -2824.92410566 | |
| CPCM Dielectric | -0.04624131 | Eh |
| Nuclear Repulsion | 3163.03223775 | Eh |
| Dispersion correction | -0.023853794 | Eh |
Report data
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