GENERAL INFO
| Title: | orthosulfamuron_CONF378_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425884 |
| 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 | 1.663271 |
| S1 | N8 | 1.639706 |
| S1 | O2 | 1.444216 |
| S1 | O3 | 1.441250 |
| O4 | C16 | 1.224226 |
| O5 | C23 | 1.213236 |
| O6 | C28 | 1.424762 |
| O6 | C25 | 1.320422 |
| O7 | C29 | 1.425155 |
| O7 | C26 | 1.320418 |
| N8 | C14 | 1.420234 |
| N8 | H30 | 1.014136 |
| N9 | C21 | 1.447232 |
| N9 | C22 | 1.445878 |
| N9 | C16 | 1.341576 |
| N10 | C23 | 1.367281 |
| N10 | H35 | 1.028762 |
| N11 | C24 | 1.375627 |
| N11 | C23 | 1.374339 |
| N11 | H49 | 1.011271 |
| N12 | C25 | 1.324781 |
| N12 | C24 | 1.320235 |
| N13 | C26 | 1.328484 |
| N13 | C24 | 1.322662 |
| C14 | C15 | 1.393958 |
| C14 | C17 | 1.390206 |
| C15 | C16 | 1.500996 |
| C15 | C18 | 1.390977 |
| C17 | C19 | 1.384732 |
| C17 | H31 | 1.081408 |
| C18 | C20 | 1.385331 |
| C18 | H32 | 1.082723 |
| C19 | C20 | 1.387856 |
| C19 | H33 | 1.081779 |
| C20 | H34 | 1.081916 |
| C21 | H36 | 1.092277 |
| C21 | H38 | 1.090573 |
| C21 | H37 | 1.084850 |
| C22 | H40 | 1.092546 |
| C22 | H41 | 1.091410 |
| C22 | H39 | 1.086189 |
| C25 | C27 | 1.390494 |
| C26 | C27 | 1.384712 |
| C27 | H42 | 1.080204 |
| C28 | H44 | 1.090224 |
| C28 | H43 | 1.090211 |
| C28 | H45 | 1.086919 |
| C29 | H46 | 1.091071 |
| C29 | H47 | 1.090673 |
| C29 | H48 | 1.086850 |
Solvation input
| CPCM Dielectric | -0.04327028Eh |
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 | -1800.02069282 | Eh |
| Nuclear Repulsion | 3265.53249789 | Eh |
| Electronic Energy | -5065.55319071 | Eh |
| One Electron Energy | -8961.19519183 | Eh |
| Two Electron Energy | 3895.64200112 | Eh |
| Potential Energy | -3593.41615124 | Eh |
| Kinetic Energy | 1793.39545842 | Eh |
| Virial Ratio | 2.00369424 | |
| Dispersion correction | -0.030888636 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.43175 | -1.42887 | 0.00288 |
| y | -11.33388 | 9.76781 | -1.56607 |
| z | -11.71552 | 9.35188 | -2.36364 |
| μ [Debye] | 7.20697 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.02069282 | Eh |
| Final Single Point Energy | -1800.05158146 | |
| CPCM Dielectric | -0.04327028 | Eh |
| Nuclear Repulsion | 3265.53249789 | Eh |
| Dispersion correction | -0.030888636 | Eh |
Report data
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