GENERAL INFO
| Title: | orthosulfamuron_CONF420_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425874 |
| 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 | 1.670553 |
| S1 | N8 | 1.635780 |
| S1 | O2 | 1.444131 |
| S1 | O3 | 1.440644 |
| O4 | C16 | 1.233110 |
| O5 | C23 | 1.211475 |
| O6 | C28 | 1.425761 |
| O6 | C25 | 1.319474 |
| O7 | C29 | 1.424532 |
| O7 | C26 | 1.320213 |
| N8 | C14 | 1.413449 |
| N8 | H30 | 1.018929 |
| N9 | C22 | 1.449232 |
| N9 | C21 | 1.449005 |
| N9 | C16 | 1.341210 |
| N10 | C23 | 1.365597 |
| N10 | H35 | 1.029475 |
| N11 | C23 | 1.377615 |
| N11 | C24 | 1.377610 |
| N11 | H49 | 1.011484 |
| N12 | C25 | 1.329191 |
| N12 | C24 | 1.321978 |
| N13 | C26 | 1.325246 |
| N13 | C24 | 1.319879 |
| C14 | C15 | 1.400384 |
| C14 | C17 | 1.388825 |
| C15 | C16 | 1.494021 |
| C15 | C18 | 1.391529 |
| C17 | C19 | 1.385143 |
| C17 | H31 | 1.080520 |
| C18 | C20 | 1.385156 |
| C18 | H32 | 1.082512 |
| C19 | C20 | 1.386519 |
| C19 | H33 | 1.081926 |
| C20 | H34 | 1.081640 |
| C21 | H38 | 1.093038 |
| C21 | H36 | 1.089755 |
| C21 | H37 | 1.085984 |
| C22 | H40 | 1.091543 |
| C22 | H41 | 1.091371 |
| C22 | H39 | 1.083242 |
| C25 | C27 | 1.384513 |
| C26 | C27 | 1.390570 |
| C27 | H42 | 1.080206 |
| C28 | H44 | 1.090670 |
| C28 | H45 | 1.090643 |
| C28 | H43 | 1.086763 |
| C29 | H47 | 1.090236 |
| C29 | H46 | 1.090131 |
| C29 | H48 | 1.086929 |
Solvation input
| CPCM Dielectric | -0.04293088Eh |
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 | -1800.02328646 | Eh |
| Nuclear Repulsion | 3186.58289942 | Eh |
| Electronic Energy | -4986.60618588 | Eh |
| One Electron Energy | -8802.58874867 | Eh |
| Two Electron Energy | 3815.98256279 | Eh |
| Potential Energy | -3593.42152354 | Eh |
| Kinetic Energy | 1793.39823708 | Eh |
| Virial Ratio | 2.00369413 | |
| Dispersion correction | -0.028255321 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.85231 | -3.88605 | -1.03375 |
| y | 11.83653 | -9.71354 | 2.12299 |
| z | -14.67033 | 11.66576 | -3.00458 |
| μ [Debye] | 9.71326 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.02328646 | Eh |
| Final Single Point Energy | -1800.05154178 | |
| CPCM Dielectric | -0.04293088 | Eh |
| Nuclear Repulsion | 3186.58289942 | Eh |
| Dispersion correction | -0.028255321 | Eh |
Report data
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