GENERAL INFO
| Title: | orthosulfamuron_CONF411_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425879 |
| 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 | 1.669374 |
| S1 | N8 | 1.637012 |
| S1 | O2 | 1.445020 |
| S1 | O3 | 1.440462 |
| O4 | C16 | 1.232307 |
| O5 | C23 | 1.211185 |
| O6 | C28 | 1.424681 |
| O6 | C25 | 1.319852 |
| O7 | C29 | 1.425694 |
| O7 | C26 | 1.319270 |
| N8 | C14 | 1.414749 |
| N8 | H30 | 1.018345 |
| N9 | C22 | 1.449379 |
| N9 | C21 | 1.448959 |
| N9 | C16 | 1.341205 |
| N10 | C23 | 1.366334 |
| N10 | H35 | 1.029124 |
| N11 | C24 | 1.378193 |
| N11 | C23 | 1.378020 |
| N11 | H49 | 1.011579 |
| N12 | C25 | 1.325287 |
| N12 | C24 | 1.319895 |
| N13 | C26 | 1.329560 |
| N13 | C24 | 1.322059 |
| C14 | C15 | 1.399890 |
| C14 | C17 | 1.388499 |
| C15 | C16 | 1.495392 |
| C15 | C18 | 1.391459 |
| C17 | C19 | 1.385426 |
| C17 | H31 | 1.080786 |
| C18 | C20 | 1.385190 |
| C18 | H32 | 1.082631 |
| C19 | C20 | 1.386801 |
| C19 | H33 | 1.081938 |
| C20 | H34 | 1.081661 |
| C21 | H37 | 1.092388 |
| C21 | H38 | 1.089187 |
| C21 | H36 | 1.084858 |
| C22 | H39 | 1.091309 |
| C22 | H40 | 1.091283 |
| C22 | H41 | 1.083283 |
| C25 | C27 | 1.390561 |
| C26 | C27 | 1.384431 |
| C27 | H42 | 1.080156 |
| C28 | H45 | 1.090129 |
| C28 | H44 | 1.090037 |
| C28 | H43 | 1.086886 |
| C29 | H48 | 1.090600 |
| C29 | H46 | 1.090536 |
| C29 | H47 | 1.086802 |
Solvation input
| CPCM Dielectric | -0.04357322Eh |
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 | -1800.02303700 | Eh |
| Nuclear Repulsion | 3205.19735001 | Eh |
| Electronic Energy | -5005.22038700 | Eh |
| One Electron Energy | -8839.65328711 | Eh |
| Two Electron Energy | 3834.43290010 | Eh |
| Potential Energy | -3593.41546315 | Eh |
| Kinetic Energy | 1793.39242616 | Eh |
| Virial Ratio | 2.00369724 | |
| Dispersion correction | -0.028866138 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.12277 | 2.78593 | -2.33683 |
| y | -3.69633 | 2.76745 | -0.92888 |
| z | -18.29927 | 15.28515 | -3.01413 |
| μ [Debye] | 9.97751 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.023037 | Eh |
| Final Single Point Energy | -1800.05190314 | |
| CPCM Dielectric | -0.04357322 | Eh |
| Nuclear Repulsion | 3205.19735001 | Eh |
| Dispersion correction | -0.028866138 | Eh |
Report data
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