GENERAL INFO
| Title: | orthosulfamuron_CONF441_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425863 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C16H20N6O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N10 | 1.660800 |
| S1 | N8 | 1.639744 |
| S1 | O3 | 1.445951 |
| S1 | O2 | 1.442477 |
| O4 | C16 | 1.232231 |
| O5 | C23 | 1.212008 |
| O6 | C28 | 1.424884 |
| O6 | C25 | 1.319596 |
| O7 | C29 | 1.425262 |
| O7 | C26 | 1.319337 |
| N8 | C14 | 1.407777 |
| N8 | H30 | 1.018059 |
| N9 | C21 | 1.449650 |
| N9 | C22 | 1.449074 |
| N9 | C16 | 1.340810 |
| N10 | C23 | 1.367660 |
| N10 | H35 | 1.030181 |
| N11 | C24 | 1.378926 |
| N11 | C23 | 1.376507 |
| N11 | H49 | 1.011440 |
| N12 | C25 | 1.325636 |
| N12 | C24 | 1.319333 |
| N13 | C26 | 1.329459 |
| N13 | C24 | 1.322359 |
| C14 | C15 | 1.402820 |
| C14 | C17 | 1.391045 |
| C15 | C16 | 1.494977 |
| C15 | C18 | 1.392175 |
| C17 | C19 | 1.385027 |
| C17 | H31 | 1.080833 |
| C18 | C20 | 1.384416 |
| C18 | H32 | 1.082616 |
| C19 | C20 | 1.386405 |
| C19 | H33 | 1.081842 |
| C20 | H34 | 1.081494 |
| C21 | H38 | 1.092885 |
| C21 | H36 | 1.088646 |
| C21 | H37 | 1.087029 |
| C22 | H40 | 1.091259 |
| C22 | H41 | 1.090940 |
| C22 | H39 | 1.084450 |
| C25 | C27 | 1.390491 |
| C26 | C27 | 1.384254 |
| C27 | H42 | 1.080225 |
| C28 | H45 | 1.090158 |
| C28 | H43 | 1.090014 |
| C28 | H44 | 1.086863 |
| C29 | H47 | 1.090852 |
| C29 | H46 | 1.090615 |
| C29 | H48 | 1.086722 |
Solvation input
| CPCM Dielectric | -0.04453130Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1800.02537409 | Eh |
| Nuclear Repulsion | 3220.54521107 | Eh |
| Electronic Energy | -5020.57058516 | Eh |
| One Electron Energy | -8869.78723324 | Eh |
| Two Electron Energy | 3849.21664808 | Eh |
| Potential Energy | -3593.41630298 | Eh |
| Kinetic Energy | 1793.39092889 | Eh |
| Virial Ratio | 2.00369939 | |
| Dispersion correction | -0.029175118 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.68515 | 0.24639 | -3.43877 |
| y | -6.59298 | 4.17541 | -2.41757 |
| z | -18.53214 | 15.40310 | -3.12904 |
| μ [Debye] | 13.31977 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.02537409 | Eh |
| Final Single Point Energy | -1800.05454921 | |
| CPCM Dielectric | -0.0445313 | Eh |
| Nuclear Repulsion | 3220.54521107 | Eh |
| Dispersion correction | -0.029175118 | Eh |
Report data
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