GENERAL INFO
| Title: | metazosulfuron_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429961 |
| 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 | 1.700914 |
| S2 | O5 | 1.443274 |
| S2 | O6 | 1.445802 |
| S2 | C17 | 1.762858 |
| S2 | N12 | 1.650628 |
| O3 | C19 | 1.437408 |
| O3 | C20 | 1.330873 |
| O4 | C21 | 1.418438 |
| O4 | N13 | 1.371937 |
| O7 | C25 | 1.213072 |
| O8 | C30 | 1.424299 |
| O8 | C27 | 1.319925 |
| O9 | C28 | 1.318658 |
| O9 | C31 | 1.426073 |
| N10 | C24 | 1.453110 |
| N10 | N11 | 1.321053 |
| N10 | C17 | 1.348027 |
| N11 | C22 | 1.312273 |
| N12 | H41 | 1.032046 |
| N12 | C25 | 1.369949 |
| N13 | C20 | 1.273466 |
| N14 | C26 | 1.379705 |
| N14 | C25 | 1.371775 |
| N14 | H42 | 1.012537 |
| N15 | C27 | 1.325710 |
| N15 | C26 | 1.318998 |
| N16 | C28 | 1.329507 |
| N16 | C26 | 1.321150 |
| C17 | C18 | 1.384348 |
| C18 | C20 | 1.458903 |
| C18 | C22 | 1.397702 |
| C19 | C21 | 1.510365 |
| C19 | C23 | 1.506894 |
| C19 | H32 | 1.094738 |
| C21 | H34 | 1.089711 |
| C21 | H33 | 1.097308 |
| C23 | H37 | 1.089917 |
| C23 | H35 | 1.090806 |
| C23 | H36 | 1.090173 |
| C24 | H39 | 1.086298 |
| C24 | H38 | 1.083992 |
| C24 | H40 | 1.084267 |
| C27 | C29 | 1.389855 |
| C28 | C29 | 1.384653 |
| C29 | H43 | 1.080444 |
| C30 | H46 | 1.087007 |
| C30 | H44 | 1.090331 |
| C30 | H45 | 1.090241 |
| C31 | H47 | 1.087003 |
| C31 | H49 | 1.089523 |
| C31 | H48 | 1.090686 |
Solvation input
| CPCM Dielectric | -0.03964851Eh |
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 | -2350.80803147 | Eh |
| Nuclear Repulsion | 3809.32672745 | Eh |
| Electronic Energy | -6160.13475891 | Eh |
| One Electron Energy | -10806.92918591 | Eh |
| Two Electron Energy | 4646.79442700 | Eh |
| Potential Energy | -4694.20692190 | Eh |
| Kinetic Energy | 2343.39889044 | Eh |
| Virial Ratio | 2.00316171 | |
| Dispersion correction | -0.029697603 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.87513 | -15.94344 | 1.93168 |
| y | 9.04888 | -7.39986 | 1.64902 |
| z | 6.33409 | -6.68864 | -0.35455 |
| μ [Debye] | 6.51831 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.80803147 | Eh |
| Final Single Point Energy | -2350.83772907 | |
| CPCM Dielectric | -0.03964851 | Eh |
| Nuclear Repulsion | 3809.32672745 | Eh |
| Dispersion correction | -0.029697603 | Eh |
Report data
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