GENERAL INFO
| Title: | cyclosulfamuron_CONF70_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428143 |
| 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 | 1.670136 |
| S1 | N8 | 1.637712 |
| S1 | O3 | 1.444750 |
| S1 | O4 | 1.442156 |
| O2 | C16 | 1.221002 |
| O5 | C23 | 1.211951 |
| O6 | C28 | 1.425206 |
| O6 | C25 | 1.319508 |
| O7 | C29 | 1.424768 |
| O7 | C26 | 1.320080 |
| N8 | C18 | 1.412863 |
| N8 | H37 | 1.018059 |
| N9 | C23 | 1.367473 |
| N9 | H48 | 1.028795 |
| N10 | C24 | 1.377840 |
| N10 | C23 | 1.375875 |
| N10 | H40 | 1.011626 |
| N11 | C25 | 1.329460 |
| N11 | C24 | 1.322229 |
| N12 | C26 | 1.325171 |
| N12 | C24 | 1.319975 |
| C13 | C14 | 1.517524 |
| C13 | C15 | 1.505154 |
| C13 | C16 | 1.477753 |
| C13 | H30 | 1.080976 |
| C14 | C15 | 1.478375 |
| C14 | H31 | 1.082670 |
| C14 | H32 | 1.081890 |
| C15 | H34 | 1.082127 |
| C15 | H33 | 1.081836 |
| C16 | C17 | 1.485921 |
| C17 | C18 | 1.403893 |
| C17 | C19 | 1.393738 |
| C18 | C20 | 1.388048 |
| C19 | C21 | 1.384161 |
| C19 | H35 | 1.081766 |
| C20 | C22 | 1.385804 |
| C20 | H36 | 1.080716 |
| C21 | C22 | 1.386067 |
| C21 | H38 | 1.081528 |
| C22 | H39 | 1.081856 |
| C25 | C27 | 1.384635 |
| C26 | C27 | 1.390285 |
| C27 | H41 | 1.080253 |
| C28 | H43 | 1.090792 |
| C28 | H42 | 1.090496 |
| C28 | H44 | 1.086830 |
| C29 | H46 | 1.090153 |
| C29 | H47 | 1.090062 |
| C29 | H45 | 1.086922 |
Solvation input
| CPCM Dielectric | -0.03944851Eh |
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 | -1782.73470044 | Eh |
| Nuclear Repulsion | 3106.95833874 | Eh |
| Electronic Energy | -4889.69303918 | Eh |
| One Electron Energy | -8619.89355142 | Eh |
| Two Electron Energy | 3730.20051224 | Eh |
| Potential Energy | -3558.89171373 | Eh |
| Kinetic Energy | 1776.15701328 | Eh |
| Virial Ratio | 2.00370333 | |
| Dispersion correction | -0.026179544 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.61734 | 2.32230 | 0.70496 |
| y | -15.83891 | 13.12619 | -2.71272 |
| z | 3.97776 | -3.25224 | 0.72553 |
| μ [Debye] | 7.35903 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.73470044 | Eh |
| Final Single Point Energy | -1782.76087999 | |
| CPCM Dielectric | -0.03944851 | Eh |
| Nuclear Repulsion | 3106.95833874 | Eh |
| Dispersion correction | -0.026179544 | Eh |
Report data
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