GENERAL INFO
| Title: | cyclosulfamuron_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428161 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H19N5O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N9 | 1.672728 |
| S1 | N8 | 1.659690 |
| S1 | O4 | 1.443886 |
| S1 | O3 | 1.438886 |
| O2 | C16 | 1.219843 |
| O5 | C23 | 1.208465 |
| O6 | C28 | 1.424425 |
| O6 | C25 | 1.318896 |
| O7 | C29 | 1.424598 |
| O7 | C26 | 1.320273 |
| N8 | C18 | 1.415534 |
| N8 | H37 | 1.018439 |
| N9 | C23 | 1.380620 |
| N9 | H48 | 1.030524 |
| N10 | C24 | 1.381963 |
| N10 | C23 | 1.376540 |
| N10 | H40 | 1.011684 |
| N11 | C25 | 1.330001 |
| N11 | C24 | 1.320953 |
| N12 | C26 | 1.325926 |
| N12 | C24 | 1.319660 |
| C13 | C14 | 1.514743 |
| C13 | C15 | 1.513135 |
| C13 | C16 | 1.476775 |
| C13 | H30 | 1.081016 |
| C14 | C15 | 1.475586 |
| C14 | H31 | 1.082493 |
| C14 | H32 | 1.081834 |
| C15 | H33 | 1.082387 |
| C15 | H34 | 1.081545 |
| C16 | C17 | 1.489126 |
| C17 | C18 | 1.408855 |
| C17 | C19 | 1.394950 |
| C18 | C20 | 1.389287 |
| C19 | C21 | 1.384176 |
| C19 | H35 | 1.081407 |
| C20 | C22 | 1.385960 |
| C20 | H36 | 1.080585 |
| C21 | C22 | 1.385327 |
| C21 | H38 | 1.081154 |
| C22 | H39 | 1.081816 |
| C25 | C27 | 1.384910 |
| C26 | C27 | 1.389292 |
| C27 | H41 | 1.080255 |
| C28 | H42 | 1.090544 |
| C28 | H43 | 1.090192 |
| C28 | H44 | 1.086810 |
| C29 | H45 | 1.090482 |
| C29 | H46 | 1.090110 |
| C29 | H47 | 1.086844 |
Solvation input
| CPCM Dielectric | -0.04193520Eh |
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 | -1782.72688089 | Eh |
| Nuclear Repulsion | 3370.38723379 | Eh |
| Electronic Energy | -5153.11411469 | Eh |
| One Electron Energy | -9144.60415880 | Eh |
| Two Electron Energy | 3991.49004412 | Eh |
| Potential Energy | -3558.88556746 | Eh |
| Kinetic Energy | 1776.15868657 | Eh |
| Virial Ratio | 2.00369798 | |
| Dispersion correction | -0.036907851 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.96879 | -7.30679 | 4.66201 |
| y | -16.47941 | 13.87340 | -2.60601 |
| z | -3.79694 | 2.67572 | -1.12122 |
| μ [Debye] | 13.87150 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.72688089 | Eh |
| Final Single Point Energy | -1782.76378874 | |
| CPCM Dielectric | -0.0419352 | Eh |
| Nuclear Repulsion | 3370.38723379 | Eh |
| Dispersion correction | -0.036907851 | Eh |
Report data
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