GENERAL INFO
| Title: | orthosulfamuron_CONF413_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425878 |
| 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 | 1.670671 |
| S1 | N8 | 1.635435 |
| S1 | O2 | 1.445032 |
| S1 | O3 | 1.440771 |
| O4 | C16 | 1.232489 |
| O5 | C23 | 1.211290 |
| O6 | C28 | 1.424744 |
| O6 | C25 | 1.320037 |
| O7 | C29 | 1.425430 |
| O7 | C26 | 1.319344 |
| N8 | C14 | 1.414651 |
| N8 | H30 | 1.018843 |
| N9 | C22 | 1.449471 |
| N9 | C21 | 1.449368 |
| N9 | C16 | 1.340957 |
| N10 | C23 | 1.365855 |
| N10 | H35 | 1.028832 |
| N11 | C24 | 1.377912 |
| N11 | C23 | 1.377806 |
| N11 | H49 | 1.011517 |
| N12 | C25 | 1.325190 |
| N12 | C24 | 1.319990 |
| N13 | C26 | 1.329571 |
| N13 | C24 | 1.322143 |
| C14 | C15 | 1.399948 |
| C14 | C17 | 1.388516 |
| C15 | C16 | 1.494931 |
| C15 | C18 | 1.391518 |
| C17 | C19 | 1.385509 |
| C17 | H31 | 1.080732 |
| C18 | C20 | 1.385183 |
| C18 | H32 | 1.082556 |
| C19 | C20 | 1.386727 |
| C19 | H33 | 1.081903 |
| C20 | H34 | 1.081658 |
| C21 | H37 | 1.092857 |
| C21 | H38 | 1.089293 |
| C21 | H36 | 1.086104 |
| C22 | H40 | 1.091356 |
| C22 | H41 | 1.091353 |
| C22 | H39 | 1.083541 |
| C25 | C27 | 1.390464 |
| C26 | C27 | 1.384664 |
| C27 | H42 | 1.080213 |
| C28 | H44 | 1.090162 |
| C28 | H43 | 1.090152 |
| C28 | H45 | 1.086933 |
| C29 | H46 | 1.090595 |
| C29 | H47 | 1.090589 |
| C29 | H48 | 1.086832 |
Solvation input
| CPCM Dielectric | -0.04333326Eh |
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 | -1800.02334218 | Eh |
| Nuclear Repulsion | 3195.50650809 | Eh |
| Electronic Energy | -4995.52985027 | Eh |
| One Electron Energy | -8820.34735317 | Eh |
| Two Electron Energy | 3824.81750290 | Eh |
| Potential Energy | -3593.41161475 | Eh |
| Kinetic Energy | 1793.38827257 | Eh |
| Virial Ratio | 2.00369974 | |
| Dispersion correction | -0.028508814 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.54240 | 2.27180 | -2.27060 |
| y | -3.26350 | 2.38790 | -0.87560 |
| z | -18.43615 | 15.39307 | -3.04309 |
| μ [Debye] | 9.90411 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.02334218 | Eh |
| Final Single Point Energy | -1800.05185099 | |
| CPCM Dielectric | -0.04333326 | Eh |
| Nuclear Repulsion | 3195.50650809 | Eh |
| Dispersion correction | -0.028508814 | Eh |
Report data
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