GENERAL INFO
| Title: | orthosulfamuron_CONF380_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425882 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C16H20N6O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N10 | 1.663969 |
| S1 | N8 | 1.639289 |
| S1 | O2 | 1.443702 |
| S1 | O3 | 1.440372 |
| O4 | C16 | 1.224381 |
| O5 | C23 | 1.213824 |
| O6 | C28 | 1.424218 |
| O6 | C25 | 1.320609 |
| O7 | C29 | 1.425004 |
| O7 | C26 | 1.320543 |
| N8 | C14 | 1.419237 |
| N8 | H30 | 1.014581 |
| N9 | C21 | 1.446955 |
| N9 | C22 | 1.445599 |
| N9 | C16 | 1.341911 |
| N10 | C23 | 1.366301 |
| N10 | H35 | 1.028861 |
| N11 | C24 | 1.375148 |
| N11 | C23 | 1.374392 |
| N11 | H49 | 1.011054 |
| N12 | C25 | 1.324601 |
| N12 | C24 | 1.320656 |
| N13 | C26 | 1.328163 |
| N13 | C24 | 1.322580 |
| C14 | C15 | 1.394005 |
| C14 | C17 | 1.390236 |
| C15 | C16 | 1.500872 |
| C15 | C18 | 1.390909 |
| C17 | C19 | 1.384483 |
| C17 | H31 | 1.081444 |
| C18 | C20 | 1.385295 |
| C18 | H32 | 1.082739 |
| C19 | C20 | 1.387902 |
| C19 | H33 | 1.081751 |
| C20 | H34 | 1.081887 |
| C21 | H38 | 1.092157 |
| C21 | H37 | 1.090901 |
| C21 | H36 | 1.085203 |
| C22 | H41 | 1.092597 |
| C22 | H39 | 1.091396 |
| C22 | H40 | 1.086165 |
| C25 | C27 | 1.390475 |
| C26 | C27 | 1.384599 |
| C27 | H42 | 1.080173 |
| C28 | H43 | 1.090315 |
| C28 | H45 | 1.090201 |
| C28 | H44 | 1.086994 |
| C29 | H48 | 1.090952 |
| C29 | H46 | 1.090726 |
| C29 | H47 | 1.086892 |
Solvation input
| CPCM Dielectric | -0.04306406Eh |
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 | -1800.02063442 | Eh |
| Nuclear Repulsion | 3265.83133803 | Eh |
| Electronic Energy | -5065.85197244 | Eh |
| One Electron Energy | -8961.79756811 | Eh |
| Two Electron Energy | 3895.94559567 | Eh |
| Potential Energy | -3593.42503027 | Eh |
| Kinetic Energy | 1793.40439586 | Eh |
| Virial Ratio | 2.00368921 | |
| Dispersion correction | -0.030910184 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.32825 | -1.34507 | -0.01682 |
| y | -11.29192 | 9.72497 | -1.56695 |
| z | -11.79730 | 9.43271 | -2.36459 |
| μ [Debye] | 7.21034 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.02063442 | Eh |
| Final Single Point Energy | -1800.0515446 | |
| CPCM Dielectric | -0.04306406 | Eh |
| Nuclear Repulsion | 3265.83133803 | Eh |
| Dispersion correction | -0.030910184 | Eh |
Report data
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