GENERAL INFO
| Title: | cyclosulfamuron_CONF61_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428147 |
| 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 | 1.668806 |
| S1 | N8 | 1.637929 |
| S1 | O3 | 1.445331 |
| S1 | O4 | 1.442604 |
| O2 | C16 | 1.221360 |
| O5 | C23 | 1.211711 |
| O6 | C28 | 1.425201 |
| O6 | C25 | 1.319559 |
| O7 | C29 | 1.425002 |
| O7 | C26 | 1.319828 |
| N8 | C18 | 1.413026 |
| N8 | H37 | 1.018937 |
| N9 | C23 | 1.368451 |
| N9 | H48 | 1.029323 |
| N10 | C24 | 1.377980 |
| N10 | C23 | 1.375804 |
| N10 | H40 | 1.011646 |
| N11 | C25 | 1.329328 |
| N11 | C24 | 1.322185 |
| N12 | C26 | 1.325303 |
| N12 | C24 | 1.319702 |
| C13 | C14 | 1.517642 |
| C13 | C15 | 1.505408 |
| C13 | C16 | 1.477316 |
| C13 | H30 | 1.080908 |
| C14 | C15 | 1.478212 |
| C14 | H31 | 1.082627 |
| C14 | H32 | 1.081867 |
| C15 | H34 | 1.082164 |
| C15 | H33 | 1.081896 |
| C16 | C17 | 1.485836 |
| C17 | C18 | 1.403831 |
| C17 | C19 | 1.393576 |
| C18 | C20 | 1.387845 |
| C19 | C21 | 1.384262 |
| C19 | H35 | 1.081769 |
| C20 | C22 | 1.385902 |
| C20 | H36 | 1.080800 |
| C21 | C22 | 1.386050 |
| C21 | H38 | 1.081528 |
| C22 | H39 | 1.081859 |
| C25 | C27 | 1.384555 |
| C26 | C27 | 1.390486 |
| C27 | H41 | 1.080247 |
| C28 | H43 | 1.090894 |
| C28 | H42 | 1.090583 |
| C28 | H44 | 1.086819 |
| C29 | H47 | 1.090144 |
| C29 | H45 | 1.090033 |
| C29 | H46 | 1.086913 |
Solvation input
| CPCM Dielectric | -0.03936271Eh |
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 | -1782.73455898 | Eh |
| Nuclear Repulsion | 3108.65306213 | Eh |
| Electronic Energy | -4891.38762111 | Eh |
| One Electron Energy | -8623.28611848 | Eh |
| Two Electron Energy | 3731.89849737 | Eh |
| Potential Energy | -3558.89406909 | Eh |
| Kinetic Energy | 1776.15951011 | Eh |
| Virial Ratio | 2.00370183 | |
| Dispersion correction | -0.026280624 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.47158 | 2.22891 | 0.75734 |
| y | -15.68827 | 12.98782 | -2.70045 |
| z | 3.67317 | -2.99592 | 0.67724 |
| μ [Debye] | 7.33370 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.73455898 | Eh |
| Final Single Point Energy | -1782.7608396 | |
| CPCM Dielectric | -0.03936271 | Eh |
| Nuclear Repulsion | 3108.65306213 | Eh |
| Dispersion correction | -0.026280624 | Eh |
Report data
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