GENERAL INFO
| Title: | metazosulfuron_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429970 |
| 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 | 1.701307 |
| S2 | N12 | 1.651091 |
| S2 | O5 | 1.442860 |
| S2 | O6 | 1.446796 |
| S2 | C17 | 1.762597 |
| O3 | C19 | 1.439403 |
| O3 | C20 | 1.330880 |
| O4 | C21 | 1.418638 |
| O4 | N13 | 1.371931 |
| O7 | C25 | 1.212755 |
| O8 | C30 | 1.424429 |
| O8 | C27 | 1.320086 |
| O9 | C28 | 1.318739 |
| O9 | C31 | 1.425982 |
| N10 | C24 | 1.452710 |
| N10 | N11 | 1.320992 |
| N10 | C17 | 1.348060 |
| N11 | C22 | 1.312753 |
| N12 | H41 | 1.032154 |
| N12 | C25 | 1.370756 |
| N13 | C20 | 1.273066 |
| N14 | C26 | 1.379686 |
| N14 | C25 | 1.371158 |
| N14 | H42 | 1.012539 |
| N15 | C27 | 1.325648 |
| N15 | C26 | 1.319147 |
| N16 | C28 | 1.329257 |
| N16 | C26 | 1.320824 |
| C17 | C18 | 1.382455 |
| C18 | C20 | 1.461669 |
| C18 | C22 | 1.395938 |
| C19 | C23 | 1.514226 |
| C19 | H32 | 1.090694 |
| C19 | C21 | 1.511921 |
| C21 | H33 | 1.089693 |
| C21 | H34 | 1.096194 |
| C23 | H36 | 1.090714 |
| C23 | H37 | 1.090994 |
| C23 | H35 | 1.089977 |
| C24 | H40 | 1.086795 |
| C24 | H39 | 1.084862 |
| C24 | H38 | 1.085167 |
| C27 | C29 | 1.389936 |
| C28 | C29 | 1.385207 |
| C29 | H43 | 1.080380 |
| C30 | H46 | 1.087032 |
| C30 | H44 | 1.090308 |
| C30 | H45 | 1.090370 |
| C31 | H49 | 1.087039 |
| C31 | H48 | 1.089573 |
| C31 | H47 | 1.090570 |
Solvation input
| CPCM Dielectric | -0.03943647Eh |
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 | -2350.80599697 | Eh |
| Nuclear Repulsion | 3850.54679814 | Eh |
| Electronic Energy | -6201.35279510 | Eh |
| One Electron Energy | -10889.41372599 | Eh |
| Two Electron Energy | 4688.06093089 | Eh |
| Potential Energy | -4694.19656024 | Eh |
| Kinetic Energy | 2343.39056328 | Eh |
| Virial Ratio | 2.00316440 | |
| Dispersion correction | -0.031087941 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.99352 | -17.95312 | 2.04041 |
| y | 7.05446 | -5.35959 | 1.69488 |
| z | 8.52241 | -8.98495 | -0.46253 |
| μ [Debye] | 6.84391 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.80599697 | Eh |
| Final Single Point Energy | -2350.83708491 | |
| CPCM Dielectric | -0.03943647 | Eh |
| Nuclear Repulsion | 3850.54679814 | Eh |
| Dispersion correction | -0.031087941 | Eh |
Report data
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