GENERAL INFO
| Title: | orthosulfamuron_CONF422_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425873 |
| 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 | 1.669995 |
| S1 | N8 | 1.633290 |
| S1 | O2 | 1.445662 |
| S1 | O3 | 1.442148 |
| O4 | C16 | 1.232840 |
| O5 | C23 | 1.211439 |
| O6 | C28 | 1.425647 |
| O6 | C25 | 1.319526 |
| O7 | C29 | 1.424967 |
| O7 | C26 | 1.319993 |
| N8 | C14 | 1.413380 |
| N8 | H30 | 1.019006 |
| N9 | C22 | 1.449477 |
| N9 | C21 | 1.449317 |
| N9 | C16 | 1.340665 |
| N10 | C23 | 1.367076 |
| N10 | H35 | 1.029400 |
| N11 | C24 | 1.377772 |
| N11 | C23 | 1.376875 |
| N11 | H49 | 1.011552 |
| N12 | C25 | 1.329326 |
| N12 | C24 | 1.322097 |
| N13 | C26 | 1.325226 |
| N13 | C24 | 1.319830 |
| C14 | C15 | 1.399973 |
| C14 | C17 | 1.388926 |
| C15 | C16 | 1.494514 |
| C15 | C18 | 1.391577 |
| C17 | C19 | 1.385430 |
| C17 | H31 | 1.080348 |
| C18 | C20 | 1.384933 |
| C18 | H32 | 1.082562 |
| C19 | C20 | 1.386553 |
| C19 | H33 | 1.081952 |
| C20 | H34 | 1.081641 |
| C21 | H37 | 1.092802 |
| C21 | H38 | 1.089503 |
| C21 | H36 | 1.086172 |
| C22 | H41 | 1.091487 |
| C22 | H39 | 1.091240 |
| C22 | H40 | 1.083459 |
| C25 | C27 | 1.384638 |
| C26 | C27 | 1.390532 |
| C27 | H42 | 1.080243 |
| C28 | H44 | 1.090708 |
| C28 | H43 | 1.090589 |
| C28 | H45 | 1.086800 |
| C29 | H46 | 1.090154 |
| C29 | H47 | 1.090120 |
| C29 | H48 | 1.086909 |
Solvation input
| CPCM Dielectric | -0.04285380Eh |
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 | -1800.02335202 | Eh |
| Nuclear Repulsion | 3173.65067146 | Eh |
| Electronic Energy | -4973.67402348 | Eh |
| One Electron Energy | -8776.77652097 | Eh |
| Two Electron Energy | 3803.10249749 | Eh |
| Potential Energy | -3593.41257629 | Eh |
| Kinetic Energy | 1793.38922427 | Eh |
| Virial Ratio | 2.00369921 | |
| Dispersion correction | -0.027846317 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.22270 | -4.29714 | -1.07444 |
| y | 11.59927 | -9.51739 | 2.08188 |
| z | -14.48762 | 11.47444 | -3.01318 |
| μ [Debye] | 9.70151 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.02335202 | Eh |
| Final Single Point Energy | -1800.05119834 | |
| CPCM Dielectric | -0.0428538 | Eh |
| Nuclear Repulsion | 3173.65067146 | Eh |
| Dispersion correction | -0.027846317 | Eh |
Report data
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