GENERAL INFO
| Title: | orthosulfamuron_CONF416_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425876 |
| 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 | 1.669952 |
| S1 | N8 | 1.635665 |
| S1 | O2 | 1.444812 |
| S1 | O3 | 1.440787 |
| O4 | C16 | 1.232661 |
| O5 | C23 | 1.211352 |
| O6 | C28 | 1.424708 |
| O6 | C25 | 1.320027 |
| O7 | C29 | 1.425460 |
| O7 | C26 | 1.319393 |
| N8 | C14 | 1.413851 |
| N8 | H30 | 1.018871 |
| N9 | C22 | 1.449535 |
| N9 | C21 | 1.449138 |
| N9 | C16 | 1.341279 |
| N10 | C23 | 1.365416 |
| N10 | H35 | 1.029159 |
| N11 | C23 | 1.377885 |
| N11 | C24 | 1.377728 |
| N11 | H49 | 1.011410 |
| N12 | C25 | 1.325243 |
| N12 | C24 | 1.319908 |
| N13 | C26 | 1.329410 |
| N13 | C24 | 1.322119 |
| C14 | C15 | 1.400202 |
| C14 | C17 | 1.388755 |
| C15 | C16 | 1.494697 |
| C15 | C18 | 1.391511 |
| C17 | C19 | 1.385354 |
| C17 | H31 | 1.080676 |
| C18 | C20 | 1.385049 |
| C18 | H32 | 1.082550 |
| C19 | C20 | 1.386673 |
| C19 | H33 | 1.081916 |
| C20 | H34 | 1.081621 |
| C21 | H36 | 1.092553 |
| C21 | H37 | 1.088993 |
| C21 | H38 | 1.085580 |
| C22 | H40 | 1.091367 |
| C22 | H41 | 1.091231 |
| C22 | H39 | 1.083327 |
| C25 | C27 | 1.390558 |
| C26 | C27 | 1.384538 |
| C27 | H42 | 1.080164 |
| C28 | H45 | 1.090117 |
| C28 | H43 | 1.090115 |
| C28 | H44 | 1.086896 |
| C29 | H47 | 1.090628 |
| C29 | H46 | 1.090603 |
| C29 | H48 | 1.086772 |
Solvation input
| CPCM Dielectric | -0.04298815Eh |
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 | -1800.02317735 | Eh |
| Nuclear Repulsion | 3193.98202952 | Eh |
| Electronic Energy | -4994.00520687 | Eh |
| One Electron Energy | -8817.33046820 | Eh |
| Two Electron Energy | 3823.32526133 | Eh |
| Potential Energy | -3593.41809441 | Eh |
| Kinetic Energy | 1793.39491706 | Eh |
| Virial Ratio | 2.00369593 | |
| Dispersion correction | -0.028479544 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.35726 | 2.11363 | -2.24363 |
| y | -3.61732 | 2.71091 | -0.90641 |
| z | -18.37314 | 15.37532 | -2.99782 |
| μ [Debye] | 9.79247 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.02317735 | Eh |
| Final Single Point Energy | -1800.05165689 | |
| CPCM Dielectric | -0.04298815 | Eh |
| Nuclear Repulsion | 3193.98202952 | Eh |
| Dispersion correction | -0.028479544 | Eh |
Report data
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