GENERAL INFO
| Title: | orthosulfamuron_CONF443_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425861 |
| 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 | 1.665371 |
| S1 | N8 | 1.634308 |
| S1 | O3 | 1.445464 |
| S1 | O2 | 1.443087 |
| O4 | C16 | 1.231994 |
| O5 | C23 | 1.211715 |
| O6 | C28 | 1.424656 |
| O6 | C25 | 1.319897 |
| O7 | C29 | 1.425581 |
| O7 | C26 | 1.319387 |
| N8 | C14 | 1.408719 |
| N8 | H30 | 1.018495 |
| N9 | C22 | 1.449091 |
| N9 | C21 | 1.448784 |
| N9 | C16 | 1.340002 |
| N10 | C23 | 1.370102 |
| N10 | H35 | 1.029894 |
| N11 | C24 | 1.379376 |
| N11 | C23 | 1.376528 |
| N11 | H49 | 1.011488 |
| N12 | C25 | 1.325634 |
| N12 | C24 | 1.319645 |
| N13 | C26 | 1.329498 |
| N13 | C24 | 1.322121 |
| C14 | C15 | 1.402134 |
| C14 | C17 | 1.390659 |
| C15 | C16 | 1.495709 |
| C15 | C18 | 1.392020 |
| C17 | C19 | 1.385333 |
| C17 | H31 | 1.080468 |
| C18 | C20 | 1.384624 |
| C18 | H32 | 1.082586 |
| C19 | C20 | 1.386498 |
| C19 | H33 | 1.081898 |
| C20 | H34 | 1.081524 |
| C21 | H36 | 1.092922 |
| C21 | H37 | 1.088951 |
| C21 | H38 | 1.086726 |
| C22 | H40 | 1.091262 |
| C22 | H41 | 1.091112 |
| C22 | H39 | 1.084794 |
| C25 | C27 | 1.390412 |
| C26 | C27 | 1.384394 |
| C27 | H42 | 1.080258 |
| C28 | H45 | 1.090159 |
| C28 | H44 | 1.090100 |
| C28 | H43 | 1.086952 |
| C29 | H46 | 1.090760 |
| C29 | H47 | 1.090649 |
| C29 | H48 | 1.086762 |
Solvation input
| CPCM Dielectric | -0.04395054Eh |
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 | -1800.02606274 | Eh |
| Nuclear Repulsion | 3184.48278237 | Eh |
| Electronic Energy | -4984.50884511 | Eh |
| One Electron Energy | -8797.98168958 | Eh |
| Two Electron Energy | 3813.47284447 | Eh |
| Potential Energy | -3593.41257524 | Eh |
| Kinetic Energy | 1793.38651249 | Eh |
| Virial Ratio | 2.00370224 | |
| Dispersion correction | -0.028190184 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.70215 | -0.30213 | -3.00428 |
| y | -5.76879 | 3.32804 | -2.44075 |
| z | -18.04995 | 14.99829 | -3.05166 |
| μ [Debye] | 12.52866 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.02606274 | Eh |
| Final Single Point Energy | -1800.05425293 | |
| CPCM Dielectric | -0.04395054 | Eh |
| Nuclear Repulsion | 3184.48278237 | Eh |
| Dispersion correction | -0.028190184 | Eh |
Report data
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