GENERAL INFO
| Title: | orthosulfamuron_CONF435_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425869 |
| 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 | 1.661827 |
| S1 | N8 | 1.637636 |
| S1 | O3 | 1.445257 |
| S1 | O2 | 1.442358 |
| O4 | C16 | 1.232034 |
| O5 | C23 | 1.211981 |
| O6 | C28 | 1.424911 |
| O6 | C25 | 1.319623 |
| O7 | C29 | 1.425686 |
| O7 | C26 | 1.319452 |
| N8 | C14 | 1.409239 |
| N8 | H30 | 1.018422 |
| N9 | C22 | 1.449235 |
| N9 | C21 | 1.449111 |
| N9 | C16 | 1.340516 |
| N10 | C23 | 1.368404 |
| N10 | H35 | 1.031109 |
| N11 | C24 | 1.379103 |
| N11 | C23 | 1.376746 |
| N11 | H49 | 1.011493 |
| N12 | C25 | 1.325820 |
| N12 | C24 | 1.319193 |
| N13 | C26 | 1.329199 |
| N13 | C24 | 1.322116 |
| C14 | C15 | 1.402479 |
| C14 | C17 | 1.390857 |
| C15 | C16 | 1.495131 |
| C15 | C18 | 1.392090 |
| C17 | C19 | 1.385115 |
| C17 | H31 | 1.080595 |
| C18 | C20 | 1.384516 |
| C18 | H32 | 1.082650 |
| C19 | C20 | 1.386488 |
| C19 | H33 | 1.081877 |
| C20 | H34 | 1.081519 |
| C21 | H38 | 1.092987 |
| C21 | H36 | 1.088751 |
| C21 | H37 | 1.086951 |
| C22 | H39 | 1.091360 |
| C22 | H40 | 1.090994 |
| C22 | H41 | 1.084688 |
| C25 | C27 | 1.390722 |
| C26 | C27 | 1.384238 |
| C27 | H42 | 1.080224 |
| C28 | H45 | 1.090141 |
| C28 | H43 | 1.090077 |
| C28 | H44 | 1.086847 |
| C29 | H48 | 1.090811 |
| C29 | H47 | 1.090647 |
| C29 | H46 | 1.086728 |
Solvation input
| CPCM Dielectric | -0.04437168Eh |
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 | -1800.02591551 | Eh |
| Nuclear Repulsion | 3206.99435887 | Eh |
| Electronic Energy | -5007.02027438 | Eh |
| One Electron Energy | -8842.80746234 | Eh |
| Two Electron Energy | 3835.78718796 | Eh |
| Potential Energy | -3593.42326333 | Eh |
| Kinetic Energy | 1793.39734783 | Eh |
| Virial Ratio | 2.00369610 | |
| Dispersion correction | -0.028827267 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.57627 | 0.28167 | -3.29460 |
| y | -6.77452 | 4.21682 | -2.55770 |
| z | -18.03989 | 15.05044 | -2.98945 |
| μ [Debye] | 13.04342 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.02591551 | Eh |
| Final Single Point Energy | -1800.05474277 | |
| CPCM Dielectric | -0.04437168 | Eh |
| Nuclear Repulsion | 3206.99435887 | Eh |
| Dispersion correction | -0.028827267 | Eh |
Report data
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