GENERAL INFO
| Title: | metazosulfuron_CONF55_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429950 |
| 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 | 1.702093 |
| S2 | O6 | 1.443404 |
| S2 | N12 | 1.648362 |
| S2 | C17 | 1.762967 |
| S2 | O5 | 1.446500 |
| O3 | C19 | 1.439473 |
| O3 | C20 | 1.328996 |
| O4 | C21 | 1.417557 |
| O4 | N13 | 1.373128 |
| O7 | C25 | 1.212710 |
| O8 | C27 | 1.318775 |
| O8 | C30 | 1.426321 |
| O9 | C31 | 1.424832 |
| O9 | C28 | 1.320218 |
| N10 | C17 | 1.348370 |
| N10 | N11 | 1.320701 |
| N10 | C24 | 1.453106 |
| N11 | C22 | 1.312628 |
| N12 | C25 | 1.370982 |
| N12 | H41 | 1.033225 |
| N13 | C20 | 1.272703 |
| N14 | H42 | 1.012299 |
| N14 | C25 | 1.371420 |
| N14 | C26 | 1.380540 |
| N15 | C27 | 1.329231 |
| N15 | C26 | 1.320838 |
| N16 | C28 | 1.325658 |
| N16 | C26 | 1.319114 |
| C17 | C18 | 1.384029 |
| C18 | C20 | 1.462103 |
| C18 | C22 | 1.396783 |
| C19 | C23 | 1.507313 |
| C19 | H32 | 1.094172 |
| C19 | C21 | 1.510288 |
| C21 | H33 | 1.096922 |
| C21 | H34 | 1.089523 |
| C23 | H35 | 1.090821 |
| C23 | H37 | 1.090002 |
| C23 | H36 | 1.090088 |
| C24 | H38 | 1.086574 |
| C24 | H40 | 1.084864 |
| C24 | H39 | 1.084604 |
| C27 | C29 | 1.385265 |
| C28 | C29 | 1.390068 |
| C29 | H43 | 1.080484 |
| C30 | H45 | 1.087044 |
| C30 | H46 | 1.088929 |
| C30 | H44 | 1.090459 |
| C31 | H49 | 1.086938 |
| C31 | H48 | 1.090295 |
| C31 | H47 | 1.090154 |
Solvation input
| CPCM Dielectric | -0.03951618Eh |
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 | -2350.80722124 | Eh |
| Nuclear Repulsion | 3844.89517136 | Eh |
| Electronic Energy | -6195.70239260 | Eh |
| One Electron Energy | -10878.07824622 | Eh |
| Two Electron Energy | 4682.37585362 | Eh |
| Potential Energy | -4694.20094534 | Eh |
| Kinetic Energy | 2343.39372410 | Eh |
| Virial Ratio | 2.00316357 | |
| Dispersion correction | -0.030454446 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.92748 | -15.87454 | 2.05294 |
| y | 10.81412 | -9.11941 | 1.69471 |
| z | -0.48613 | 1.66930 | 1.18317 |
| μ [Debye] | 7.40466 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.80722124 | Eh |
| Final Single Point Energy | -2350.83767568 | |
| CPCM Dielectric | -0.03951618 | Eh |
| Nuclear Repulsion | 3844.89517136 | Eh |
| Dispersion correction | -0.030454446 | Eh |
Report data
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