GENERAL INFO
| Title: | metazosulfuron_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429962 |
| 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 | 1.701952 |
| S2 | O5 | 1.443684 |
| S2 | O6 | 1.446295 |
| S2 | C17 | 1.763607 |
| S2 | N12 | 1.652608 |
| O3 | C19 | 1.437160 |
| O3 | C20 | 1.330138 |
| O4 | C21 | 1.419350 |
| O4 | N13 | 1.370976 |
| O7 | C25 | 1.213312 |
| O8 | C30 | 1.425691 |
| O8 | C27 | 1.319012 |
| O9 | C28 | 1.320145 |
| O9 | C31 | 1.424796 |
| N10 | C24 | 1.453228 |
| N10 | N11 | 1.321030 |
| N10 | C17 | 1.347917 |
| N11 | C22 | 1.312418 |
| N12 | H41 | 1.030527 |
| N12 | C25 | 1.369434 |
| N13 | C20 | 1.273324 |
| N14 | C26 | 1.379558 |
| N14 | C25 | 1.370774 |
| N14 | H42 | 1.012552 |
| N15 | C27 | 1.329706 |
| N15 | C26 | 1.321085 |
| N16 | C28 | 1.325636 |
| N16 | C26 | 1.319325 |
| C17 | C18 | 1.383828 |
| C18 | C20 | 1.458182 |
| C18 | C22 | 1.397667 |
| C19 | C21 | 1.510608 |
| C19 | C23 | 1.506688 |
| C19 | H32 | 1.094827 |
| C21 | H34 | 1.089700 |
| C21 | H33 | 1.096968 |
| C23 | H36 | 1.090017 |
| C23 | H35 | 1.090066 |
| C23 | H37 | 1.090811 |
| C24 | H38 | 1.086452 |
| C24 | H40 | 1.084716 |
| C24 | H39 | 1.084779 |
| C27 | C29 | 1.385203 |
| C28 | C29 | 1.389923 |
| C29 | H43 | 1.080441 |
| C30 | H44 | 1.087132 |
| C30 | H46 | 1.089767 |
| C30 | H45 | 1.090518 |
| C31 | H49 | 1.087117 |
| C31 | H47 | 1.090277 |
| C31 | H48 | 1.090259 |
Solvation input
| CPCM Dielectric | -0.03955847Eh |
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 | -2350.80783610 | Eh |
| Nuclear Repulsion | 3817.58830535 | Eh |
| Electronic Energy | -6168.39614145 | Eh |
| One Electron Energy | -10823.46961787 | Eh |
| Two Electron Energy | 4655.07347642 | Eh |
| Potential Energy | -4694.20081945 | Eh |
| Kinetic Energy | 2343.39298335 | Eh |
| Virial Ratio | 2.00316415 | |
| Dispersion correction | -0.029854527 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.93933 | -16.04002 | 1.89931 |
| y | 8.80795 | -7.02446 | 1.78348 |
| z | 6.89887 | -7.10582 | -0.20695 |
| μ [Debye] | 6.64329 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.8078361 | Eh |
| Final Single Point Energy | -2350.83769063 | |
| CPCM Dielectric | -0.03955847 | Eh |
| Nuclear Repulsion | 3817.58830535 | Eh |
| Dispersion correction | -0.029854527 | Eh |
Report data
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