GENERAL INFO
| Title: | cyclosulfamuron_CONF47_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428156 |
| 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 | 1.669758 |
| S1 | N8 | 1.640438 |
| S1 | O3 | 1.444383 |
| S1 | O4 | 1.441140 |
| O2 | C16 | 1.220282 |
| O5 | C23 | 1.211640 |
| O6 | C28 | 1.425498 |
| O6 | C25 | 1.319560 |
| O7 | C29 | 1.424639 |
| O7 | C26 | 1.320216 |
| N8 | C18 | 1.415141 |
| N8 | H37 | 1.016969 |
| N9 | C23 | 1.366087 |
| N9 | H48 | 1.028428 |
| N10 | C24 | 1.378106 |
| N10 | C23 | 1.377294 |
| N10 | H40 | 1.011415 |
| N11 | C25 | 1.329385 |
| N11 | C24 | 1.322221 |
| N12 | C26 | 1.325291 |
| N12 | C24 | 1.319798 |
| C13 | C14 | 1.515434 |
| C13 | C15 | 1.507907 |
| C13 | C16 | 1.477317 |
| C13 | H30 | 1.080809 |
| C14 | C15 | 1.478051 |
| C14 | H31 | 1.082655 |
| C14 | H32 | 1.081914 |
| C15 | H34 | 1.082251 |
| C15 | H33 | 1.081866 |
| C16 | C17 | 1.487372 |
| C17 | C18 | 1.403062 |
| C17 | C19 | 1.393122 |
| C18 | C20 | 1.387629 |
| C19 | C21 | 1.385105 |
| C19 | H35 | 1.082068 |
| C20 | C22 | 1.386196 |
| C20 | H36 | 1.081160 |
| C21 | C22 | 1.386019 |
| C21 | H38 | 1.081692 |
| C22 | H39 | 1.081969 |
| C25 | C27 | 1.384648 |
| C26 | C27 | 1.390455 |
| C27 | H41 | 1.080283 |
| C28 | H44 | 1.090629 |
| C28 | H43 | 1.090542 |
| C28 | H42 | 1.086750 |
| C29 | H47 | 1.090182 |
| C29 | H45 | 1.090014 |
| C29 | H46 | 1.086990 |
Solvation input
| CPCM Dielectric | -0.03955171Eh |
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 | -1782.73381861 | Eh |
| Nuclear Repulsion | 3136.92330870 | Eh |
| Electronic Energy | -4919.65712730 | Eh |
| One Electron Energy | -8679.70786314 | Eh |
| Two Electron Energy | 3760.05073584 | Eh |
| Potential Energy | -3558.88675130 | Eh |
| Kinetic Energy | 1776.15293269 | Eh |
| Virial Ratio | 2.00370513 | |
| Dispersion correction | -0.027405696 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.07596 | 0.67535 | 0.75131 |
| y | -16.15502 | 13.38441 | -2.77061 |
| z | 3.76599 | -3.05604 | 0.70995 |
| μ [Debye] | 7.51649 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.73381861 | Eh |
| Final Single Point Energy | -1782.7612243 | |
| CPCM Dielectric | -0.03955171 | Eh |
| Nuclear Repulsion | 3136.9233087 | Eh |
| Dispersion correction | -0.027405696 | Eh |
Report data
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