GENERAL INFO
| Title: | orthosulfamuron_CONF438_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425866 |
| 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 | 1.663556 |
| S1 | N8 | 1.633360 |
| S1 | O3 | 1.446085 |
| S1 | O2 | 1.443965 |
| O4 | C16 | 1.232307 |
| O5 | C23 | 1.211539 |
| O6 | C28 | 1.424834 |
| O6 | C25 | 1.319864 |
| O7 | C29 | 1.425340 |
| O7 | C26 | 1.319551 |
| N8 | C14 | 1.408750 |
| N8 | H30 | 1.018436 |
| N9 | C22 | 1.449202 |
| N9 | C21 | 1.449192 |
| N9 | C16 | 1.339736 |
| N10 | C23 | 1.370309 |
| N10 | H35 | 1.029389 |
| N11 | C24 | 1.379308 |
| N11 | C23 | 1.376104 |
| N11 | H49 | 1.011543 |
| N12 | C25 | 1.325748 |
| N12 | C24 | 1.319747 |
| N13 | C26 | 1.329526 |
| N13 | C24 | 1.321954 |
| C14 | C15 | 1.402342 |
| C14 | C17 | 1.390513 |
| C15 | C16 | 1.495571 |
| C15 | C18 | 1.391952 |
| C17 | C19 | 1.385651 |
| C17 | H31 | 1.080624 |
| C18 | C20 | 1.384769 |
| C18 | H32 | 1.082689 |
| C19 | C20 | 1.386313 |
| C19 | H33 | 1.081847 |
| C20 | H34 | 1.081588 |
| C21 | H37 | 1.093226 |
| C21 | H38 | 1.089196 |
| C21 | H36 | 1.087087 |
| C22 | H40 | 1.091403 |
| C22 | H41 | 1.091223 |
| C22 | H39 | 1.084764 |
| C25 | C27 | 1.390507 |
| C26 | C27 | 1.384431 |
| C27 | H42 | 1.080455 |
| C28 | H43 | 1.090280 |
| C28 | H45 | 1.090233 |
| C28 | H44 | 1.087037 |
| C29 | H48 | 1.090860 |
| C29 | H46 | 1.090768 |
| C29 | H47 | 1.086805 |
Solvation input
| CPCM Dielectric | -0.04401063Eh |
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 | -1800.02601060 | Eh |
| Nuclear Repulsion | 3184.36682576 | Eh |
| Electronic Energy | -4984.39283636 | Eh |
| One Electron Energy | -8797.74993152 | Eh |
| Two Electron Energy | 3813.35709516 | Eh |
| Potential Energy | -3593.40721708 | Eh |
| Kinetic Energy | 1793.38120648 | Eh |
| Virial Ratio | 2.00370518 | |
| Dispersion correction | -0.028164498 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.62898 | -0.38756 | -3.01655 |
| y | -6.08794 | 3.58900 | -2.49894 |
| z | -18.00979 | 14.97689 | -3.03290 |
| μ [Debye] | 12.59223 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.0260106 | Eh |
| Final Single Point Energy | -1800.0541751 | |
| CPCM Dielectric | -0.04401063 | Eh |
| Nuclear Repulsion | 3184.36682576 | Eh |
| Dispersion correction | -0.028164498 | Eh |
Report data
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