GENERAL INFO
| Title: | orthosulfamuron_CONF379_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425883 |
| 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 | 1.663545 |
| S1 | N8 | 1.640724 |
| S1 | O2 | 1.443704 |
| S1 | O3 | 1.440803 |
| O4 | C16 | 1.224125 |
| O5 | C23 | 1.213626 |
| O6 | C28 | 1.424482 |
| O6 | C25 | 1.320533 |
| O7 | C29 | 1.425019 |
| O7 | C26 | 1.320387 |
| N8 | C14 | 1.419751 |
| N8 | H30 | 1.014956 |
| N9 | C21 | 1.447054 |
| N9 | C22 | 1.445737 |
| N9 | C16 | 1.341913 |
| N10 | C23 | 1.366673 |
| N10 | H35 | 1.028476 |
| N11 | C24 | 1.375474 |
| N11 | C23 | 1.373843 |
| N11 | H49 | 1.010895 |
| N12 | C25 | 1.324669 |
| N12 | C24 | 1.320293 |
| N13 | C26 | 1.328343 |
| N13 | C24 | 1.322548 |
| C14 | C15 | 1.394071 |
| C14 | C17 | 1.390312 |
| C15 | C16 | 1.500896 |
| C15 | C18 | 1.390979 |
| C17 | C19 | 1.384566 |
| C17 | H31 | 1.081449 |
| C18 | C20 | 1.385267 |
| C18 | H32 | 1.082729 |
| C19 | C20 | 1.387821 |
| C19 | H33 | 1.081734 |
| C20 | H34 | 1.081872 |
| C21 | H36 | 1.091849 |
| C21 | H38 | 1.090730 |
| C21 | H37 | 1.084997 |
| C22 | H40 | 1.092466 |
| C22 | H41 | 1.091351 |
| C22 | H39 | 1.086247 |
| C25 | C27 | 1.390274 |
| C26 | C27 | 1.384747 |
| C27 | H42 | 1.080183 |
| C28 | H44 | 1.090233 |
| C28 | H43 | 1.090137 |
| C28 | H45 | 1.086960 |
| C29 | H47 | 1.090970 |
| C29 | H48 | 1.090670 |
| C29 | H46 | 1.086835 |
Solvation input
| CPCM Dielectric | -0.04309619Eh |
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 | -1800.02067657 | Eh |
| Nuclear Repulsion | 3265.28608103 | Eh |
| Electronic Energy | -5065.30675760 | Eh |
| One Electron Energy | -8960.69027714 | Eh |
| Two Electron Energy | 3895.38351954 | Eh |
| Potential Energy | -3593.42565318 | Eh |
| Kinetic Energy | 1793.40497661 | Eh |
| Virial Ratio | 2.00368890 | |
| Dispersion correction | -0.030858793 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.35700 | -1.39016 | -0.03316 |
| y | -11.36531 | 9.79140 | -1.57390 |
| z | -11.73921 | 9.36857 | -2.37064 |
| μ [Debye] | 7.23328 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.02067657 | Eh |
| Final Single Point Energy | -1800.05153537 | |
| CPCM Dielectric | -0.04309619 | Eh |
| Nuclear Repulsion | 3265.28608103 | Eh |
| Dispersion correction | -0.030858793 | Eh |
Report data
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