GENERAL INFO
| Title: | cyclosulfamuron_CONF163_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428169 |
| 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 | 1.667272 |
| S1 | N8 | 1.652415 |
| S1 | O4 | 1.443239 |
| S1 | O3 | 1.438274 |
| O2 | C16 | 1.219527 |
| O5 | C23 | 1.208021 |
| O6 | C28 | 1.425425 |
| O6 | C25 | 1.319625 |
| O7 | C29 | 1.425147 |
| O7 | C26 | 1.319657 |
| N8 | C18 | 1.419313 |
| N8 | H37 | 1.018245 |
| N9 | C23 | 1.374690 |
| N9 | H48 | 1.030572 |
| N10 | C23 | 1.380171 |
| N10 | C24 | 1.376452 |
| N10 | H40 | 1.011709 |
| N11 | C25 | 1.329688 |
| N11 | C24 | 1.323098 |
| N12 | C26 | 1.324673 |
| N12 | C24 | 1.320053 |
| C13 | C14 | 1.520463 |
| C13 | C15 | 1.503726 |
| C13 | C16 | 1.478510 |
| C13 | H30 | 1.081493 |
| C14 | C15 | 1.478194 |
| C14 | H31 | 1.082458 |
| C14 | H32 | 1.081831 |
| C15 | H34 | 1.081945 |
| C15 | H33 | 1.081458 |
| C16 | C17 | 1.488663 |
| C17 | C18 | 1.406398 |
| C17 | C19 | 1.396351 |
| C18 | C20 | 1.388956 |
| C19 | C21 | 1.383645 |
| C19 | H35 | 1.081324 |
| C20 | C22 | 1.385131 |
| C20 | H36 | 1.080843 |
| C21 | C22 | 1.386278 |
| C21 | H38 | 1.081460 |
| C22 | H39 | 1.081746 |
| C25 | C27 | 1.384471 |
| C26 | C27 | 1.391340 |
| C27 | H41 | 1.080083 |
| C28 | H42 | 1.090740 |
| C28 | H43 | 1.089301 |
| C28 | H44 | 1.086650 |
| C29 | H45 | 1.090256 |
| C29 | H46 | 1.089999 |
| C29 | H47 | 1.086809 |
Solvation input
| CPCM Dielectric | -0.04499546Eh |
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 | -1782.72975690 | Eh |
| Nuclear Repulsion | 3313.54790438 | Eh |
| Electronic Energy | -5096.27766127 | Eh |
| One Electron Energy | -9031.30230596 | Eh |
| Two Electron Energy | 3935.02464469 | Eh |
| Potential Energy | -3558.89066994 | Eh |
| Kinetic Energy | 1776.16091304 | Eh |
| Virial Ratio | 2.00369834 | |
| Dispersion correction | -0.034522762 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.68118 | -8.89107 | 3.79011 |
| y | -15.41027 | 13.00715 | -2.40313 |
| z | -9.84708 | 7.10640 | -2.74068 |
| μ [Debye] | 13.36592 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.7297569 | Eh |
| Final Single Point Energy | -1782.76427966 | |
| CPCM Dielectric | -0.04499546 | Eh |
| Nuclear Repulsion | 3313.54790438 | Eh |
| Dispersion correction | -0.034522762 | Eh |
Report data
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