GENERAL INFO
| Title: | orthosulfamuron_CONF437_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425867 |
| 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 | 1.661933 |
| S1 | N8 | 1.639712 |
| S1 | O3 | 1.445631 |
| S1 | O2 | 1.442561 |
| O4 | C16 | 1.231692 |
| O5 | C23 | 1.212220 |
| O6 | C28 | 1.424875 |
| O6 | C25 | 1.319631 |
| O7 | C29 | 1.425425 |
| O7 | C26 | 1.319417 |
| N8 | C14 | 1.409489 |
| N8 | H30 | 1.018140 |
| N9 | C21 | 1.449227 |
| N9 | C22 | 1.448813 |
| N9 | C16 | 1.340497 |
| N10 | C23 | 1.367560 |
| N10 | H35 | 1.030398 |
| N11 | C24 | 1.378870 |
| N11 | C23 | 1.376616 |
| N11 | H49 | 1.011339 |
| N12 | C25 | 1.325669 |
| N12 | C24 | 1.319409 |
| N13 | C26 | 1.329346 |
| N13 | C24 | 1.322311 |
| C14 | C15 | 1.402188 |
| C14 | C17 | 1.390948 |
| C15 | C16 | 1.495428 |
| C15 | C18 | 1.392206 |
| C17 | C19 | 1.385106 |
| C17 | H31 | 1.080542 |
| C18 | C20 | 1.384449 |
| C18 | H32 | 1.082586 |
| C19 | C20 | 1.386468 |
| C19 | H33 | 1.081859 |
| C20 | H34 | 1.081535 |
| C21 | H38 | 1.092834 |
| C21 | H36 | 1.088709 |
| C21 | H37 | 1.086811 |
| C22 | H39 | 1.091342 |
| C22 | H40 | 1.090978 |
| C22 | H41 | 1.084671 |
| C25 | C27 | 1.390575 |
| C26 | C27 | 1.384276 |
| C27 | H42 | 1.080196 |
| C28 | H44 | 1.090028 |
| C28 | H45 | 1.090008 |
| C28 | H43 | 1.086836 |
| C29 | H46 | 1.090776 |
| C29 | H48 | 1.090609 |
| C29 | H47 | 1.086682 |
Solvation input
| CPCM Dielectric | -0.04468713Eh |
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 | -1800.02568643 | Eh |
| Nuclear Repulsion | 3219.46629529 | Eh |
| Electronic Energy | -5019.49198172 | Eh |
| One Electron Energy | -8867.62608864 | Eh |
| Two Electron Energy | 3848.13410691 | Eh |
| Potential Energy | -3593.41653167 | Eh |
| Kinetic Energy | 1793.39084524 | Eh |
| Virial Ratio | 2.00369961 | |
| Dispersion correction | -0.029171604 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.25449 | 0.80521 | -3.44928 |
| y | -6.45032 | 4.01207 | -2.43825 |
| z | -18.35791 | 15.28421 | -3.07370 |
| μ [Debye] | 13.27836 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.02568643 | Eh |
| Final Single Point Energy | -1800.05485804 | |
| CPCM Dielectric | -0.04468713 | Eh |
| Nuclear Repulsion | 3219.46629529 | Eh |
| Dispersion correction | -0.029171604 | Eh |
Report data
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