GENERAL INFO
| Title: | cyclosulfamuron_CONF69_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428144 |
| 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 | 1.670972 |
| S1 | N8 | 1.638528 |
| S1 | O3 | 1.444799 |
| S1 | O4 | 1.442600 |
| O2 | C16 | 1.222313 |
| O5 | C23 | 1.211543 |
| O6 | C28 | 1.425025 |
| O6 | C25 | 1.319839 |
| O7 | C29 | 1.425274 |
| O7 | C26 | 1.319583 |
| N8 | C18 | 1.411689 |
| N8 | H37 | 1.020182 |
| N9 | C23 | 1.368275 |
| N9 | H48 | 1.028648 |
| N10 | C24 | 1.377801 |
| N10 | C23 | 1.375633 |
| N10 | H40 | 1.011505 |
| N11 | C25 | 1.325044 |
| N11 | C24 | 1.320012 |
| N12 | C26 | 1.329469 |
| N12 | C24 | 1.322013 |
| C13 | C14 | 1.518385 |
| C13 | C15 | 1.504521 |
| C13 | C16 | 1.477488 |
| C13 | H30 | 1.080834 |
| C14 | C15 | 1.478051 |
| C14 | H31 | 1.082584 |
| C14 | H32 | 1.081876 |
| C15 | H34 | 1.082031 |
| C15 | H33 | 1.081722 |
| C16 | C17 | 1.484644 |
| C17 | C18 | 1.405153 |
| C17 | C19 | 1.394242 |
| C18 | C20 | 1.388209 |
| C19 | C21 | 1.383470 |
| C19 | H35 | 1.081465 |
| C20 | C22 | 1.385588 |
| C20 | H36 | 1.080193 |
| C21 | C22 | 1.386223 |
| C21 | H38 | 1.081432 |
| C22 | H39 | 1.081888 |
| C25 | C27 | 1.390449 |
| C26 | C27 | 1.384544 |
| C27 | H41 | 1.080164 |
| C28 | H44 | 1.090318 |
| C28 | H42 | 1.089989 |
| C28 | H43 | 1.086861 |
| C29 | H47 | 1.090609 |
| C29 | H46 | 1.090491 |
| C29 | H45 | 1.086830 |
Solvation input
| CPCM Dielectric | -0.03909018Eh |
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 | -1782.73457797 | Eh |
| Nuclear Repulsion | 3096.32338700 | Eh |
| Electronic Energy | -4879.05796497 | Eh |
| One Electron Energy | -8598.63677669 | Eh |
| Two Electron Energy | 3719.57881173 | Eh |
| Potential Energy | -3558.89821801 | Eh |
| Kinetic Energy | 1776.16364004 | Eh |
| Virial Ratio | 2.00369951 | |
| Dispersion correction | -0.025744811 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.16190 | -1.57992 | 1.58198 |
| y | -14.20465 | 12.16741 | -2.03723 |
| z | -7.58083 | 6.11609 | -1.46474 |
| μ [Debye] | 7.53953 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.73457797 | Eh |
| Final Single Point Energy | -1782.76032278 | |
| CPCM Dielectric | -0.03909018 | Eh |
| Nuclear Repulsion | 3096.323387 | Eh |
| Dispersion correction | -0.025744811 | Eh |
Report data
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