GENERAL INFO
| Title: | orthosulfamuron_CONF383_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425880 |
| 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 | 1.663372 |
| S1 | N8 | 1.641208 |
| S1 | O2 | 1.443710 |
| S1 | O3 | 1.440987 |
| O4 | C16 | 1.224370 |
| O5 | C23 | 1.213515 |
| O6 | C28 | 1.424633 |
| O6 | C25 | 1.320611 |
| O7 | C29 | 1.425148 |
| O7 | C26 | 1.320322 |
| N8 | C14 | 1.419788 |
| N8 | H30 | 1.014295 |
| N9 | C21 | 1.447136 |
| N9 | C22 | 1.445829 |
| N9 | C16 | 1.341906 |
| N10 | C23 | 1.367195 |
| N10 | H35 | 1.028622 |
| N11 | C24 | 1.375894 |
| N11 | C23 | 1.373806 |
| N11 | H49 | 1.010809 |
| N12 | C25 | 1.324783 |
| N12 | C24 | 1.320053 |
| N13 | C26 | 1.328449 |
| N13 | C24 | 1.322672 |
| C14 | C15 | 1.394180 |
| C14 | C17 | 1.390275 |
| C15 | C16 | 1.500804 |
| C15 | C18 | 1.390958 |
| C17 | C19 | 1.384560 |
| C17 | H31 | 1.081433 |
| C18 | C20 | 1.385194 |
| C18 | H32 | 1.082717 |
| C19 | C20 | 1.387810 |
| C19 | H33 | 1.081727 |
| C20 | H34 | 1.081865 |
| C21 | H36 | 1.091739 |
| C21 | H38 | 1.090630 |
| C21 | H37 | 1.084874 |
| C22 | H41 | 1.092628 |
| C22 | H39 | 1.091251 |
| C22 | H40 | 1.086205 |
| C25 | C27 | 1.390418 |
| C26 | C27 | 1.384704 |
| C27 | H42 | 1.080182 |
| C28 | H45 | 1.090248 |
| C28 | H44 | 1.090095 |
| C28 | H43 | 1.086942 |
| C29 | H47 | 1.091031 |
| C29 | H48 | 1.090605 |
| C29 | H46 | 1.086812 |
Solvation input
| CPCM Dielectric | -0.04313954Eh |
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 | -1800.02046897 | Eh |
| Nuclear Repulsion | 3268.90801393 | Eh |
| Electronic Energy | -5068.92848291 | Eh |
| One Electron Energy | -8967.94020628 | Eh |
| Two Electron Energy | 3899.01172337 | Eh |
| Potential Energy | -3593.42370269 | Eh |
| Kinetic Energy | 1793.40323371 | Eh |
| Virial Ratio | 2.00368976 | |
| Dispersion correction | -0.030896395 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.37184 | -1.41174 | -0.03990 |
| y | -11.66498 | 10.06801 | -1.59697 |
| z | -11.48639 | 9.11714 | -2.36925 |
| μ [Debye] | 7.26316 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.02046897 | Eh |
| Final Single Point Energy | -1800.05136537 | |
| CPCM Dielectric | -0.04313954 | Eh |
| Nuclear Repulsion | 3268.90801393 | Eh |
| Dispersion correction | -0.030896395 | Eh |
Report data
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