GENERAL INFO
| Title: | metazosulfuron_CONF49_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429953 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18ClN7O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.701922 |
| S2 | O6 | 1.443656 |
| S2 | O5 | 1.446920 |
| S2 | C17 | 1.762972 |
| S2 | N12 | 1.649553 |
| O3 | C20 | 1.327775 |
| O3 | C19 | 1.439695 |
| O4 | C21 | 1.417499 |
| O4 | N13 | 1.374458 |
| O7 | C25 | 1.212954 |
| O8 | C27 | 1.320141 |
| O8 | C30 | 1.424586 |
| O9 | C31 | 1.426240 |
| O9 | C28 | 1.319347 |
| N10 | C24 | 1.452891 |
| N10 | N11 | 1.320818 |
| N10 | C17 | 1.348036 |
| N11 | C22 | 1.312702 |
| N12 | C25 | 1.370122 |
| N12 | H41 | 1.033204 |
| N13 | C20 | 1.273049 |
| N14 | C25 | 1.371398 |
| N14 | C26 | 1.380371 |
| N14 | H42 | 1.012482 |
| N15 | C27 | 1.325617 |
| N15 | C26 | 1.318963 |
| N16 | C26 | 1.320735 |
| N16 | C28 | 1.328915 |
| C17 | C18 | 1.383544 |
| C18 | C22 | 1.396982 |
| C18 | C20 | 1.461759 |
| C19 | H32 | 1.094176 |
| C19 | C23 | 1.507489 |
| C19 | C21 | 1.510185 |
| C21 | H34 | 1.089552 |
| C21 | H33 | 1.097087 |
| C23 | H37 | 1.090190 |
| C23 | H36 | 1.090028 |
| C23 | H35 | 1.090818 |
| C24 | H40 | 1.084737 |
| C24 | H38 | 1.084875 |
| C24 | H39 | 1.086815 |
| C27 | C29 | 1.390331 |
| C28 | C29 | 1.385498 |
| C29 | H43 | 1.080426 |
| C30 | H45 | 1.090354 |
| C30 | H44 | 1.090374 |
| C30 | H46 | 1.087052 |
| C31 | H47 | 1.087069 |
| C31 | H48 | 1.089670 |
| C31 | H49 | 1.090500 |
Solvation input
| CPCM Dielectric | -0.03964613Eh |
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 | -2350.80696888 | Eh |
| Nuclear Repulsion | 3847.63206595 | Eh |
| Electronic Energy | -6198.43903483 | Eh |
| One Electron Energy | -10883.58917553 | Eh |
| Two Electron Energy | 4685.15014070 | Eh |
| Potential Energy | -4694.19791787 | Eh |
| Kinetic Energy | 2343.39094899 | Eh |
| Virial Ratio | 2.00316465 | |
| Dispersion correction | -0.030526435 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.83531 | -16.92914 | 1.90618 |
| y | 9.29937 | -7.18564 | 2.11373 |
| z | -0.91819 | 1.53041 | 0.61221 |
| μ [Debye] | 7.40015 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.80696888 | Eh |
| Final Single Point Energy | -2350.83749531 | |
| CPCM Dielectric | -0.03964613 | Eh |
| Nuclear Repulsion | 3847.63206595 | Eh |
| Dispersion correction | -0.030526435 | Eh |
Report data
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