GENERAL INFO
| Title: | orthosulfamuron_CONF377_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425885 |
| 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 | 1.664438 |
| S1 | N8 | 1.639539 |
| S1 | O2 | 1.444146 |
| S1 | O3 | 1.441059 |
| O4 | C16 | 1.224181 |
| O5 | C23 | 1.213659 |
| O6 | C28 | 1.424645 |
| O6 | C25 | 1.320654 |
| O7 | C29 | 1.425011 |
| O7 | C26 | 1.320518 |
| N8 | C14 | 1.420348 |
| N8 | H30 | 1.013842 |
| N9 | C21 | 1.447091 |
| N9 | C22 | 1.445634 |
| N9 | C16 | 1.341863 |
| N10 | C23 | 1.367154 |
| N10 | H35 | 1.028986 |
| N11 | C24 | 1.375788 |
| N11 | C23 | 1.374090 |
| N11 | H49 | 1.011319 |
| N12 | C25 | 1.324711 |
| N12 | C24 | 1.320350 |
| N13 | C26 | 1.328198 |
| N13 | C24 | 1.322464 |
| C14 | C15 | 1.393979 |
| C14 | C17 | 1.390093 |
| C15 | C16 | 1.501170 |
| C15 | C18 | 1.391033 |
| C17 | C19 | 1.384640 |
| C17 | H31 | 1.081449 |
| C18 | C20 | 1.385245 |
| C18 | H32 | 1.082664 |
| C19 | C20 | 1.387921 |
| C19 | H33 | 1.081764 |
| C20 | H34 | 1.081901 |
| C21 | H38 | 1.091297 |
| C21 | H37 | 1.089840 |
| C21 | H36 | 1.084198 |
| C22 | H41 | 1.092506 |
| C22 | H39 | 1.091352 |
| C22 | H40 | 1.086134 |
| C25 | C27 | 1.390363 |
| C26 | C27 | 1.384725 |
| C27 | H42 | 1.080158 |
| C28 | H44 | 1.090169 |
| C28 | H43 | 1.090075 |
| C28 | H45 | 1.086912 |
| C29 | H48 | 1.090959 |
| C29 | H46 | 1.090637 |
| C29 | H47 | 1.086805 |
Solvation input
| CPCM Dielectric | -0.04309409Eh |
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 | -1800.02011385 | Eh |
| Nuclear Repulsion | 3275.89702149 | Eh |
| Electronic Energy | -5075.91713534 | Eh |
| One Electron Energy | -8981.89611802 | Eh |
| Two Electron Energy | 3905.97898268 | Eh |
| Potential Energy | -3593.42134423 | Eh |
| Kinetic Energy | 1793.40123038 | Eh |
| Virial Ratio | 2.00369069 | |
| Dispersion correction | -0.031235616 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.85075 | -0.91954 | -0.06879 |
| y | -11.34718 | 9.72772 | -1.61947 |
| z | -12.12386 | 9.66840 | -2.45546 |
| μ [Debye] | 7.47855 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.02011385 | Eh |
| Final Single Point Energy | -1800.05134946 | |
| CPCM Dielectric | -0.04309409 | Eh |
| Nuclear Repulsion | 3275.89702149 | Eh |
| Dispersion correction | -0.031235616 | Eh |
Report data
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