GENERAL INFO
| Title: | cyclosulfamuron_CONF106_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428184 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H19N5O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N9 | 1.661889 |
| S1 | N8 | 1.632313 |
| S1 | O4 | 1.446478 |
| S1 | O3 | 1.443025 |
| O2 | C16 | 1.227167 |
| O5 | C23 | 1.210715 |
| O6 | C28 | 1.425261 |
| O6 | C25 | 1.319660 |
| O7 | C29 | 1.425019 |
| O7 | C26 | 1.319773 |
| N8 | C18 | 1.393048 |
| N8 | H37 | 1.030850 |
| N9 | C23 | 1.371430 |
| N9 | H48 | 1.030878 |
| N10 | C24 | 1.377828 |
| N10 | C23 | 1.376161 |
| N10 | H40 | 1.011680 |
| N11 | C25 | 1.329658 |
| N11 | C24 | 1.322525 |
| N12 | C26 | 1.325264 |
| N12 | C24 | 1.319486 |
| C13 | C15 | 1.517914 |
| C13 | C14 | 1.505806 |
| C13 | C16 | 1.478657 |
| C13 | H30 | 1.079003 |
| C14 | C15 | 1.478399 |
| C14 | H32 | 1.082007 |
| C14 | H31 | 1.081890 |
| C15 | H34 | 1.082585 |
| C15 | H33 | 1.081834 |
| C16 | C17 | 1.484153 |
| C17 | C18 | 1.416674 |
| C17 | C19 | 1.398476 |
| C18 | C20 | 1.393724 |
| C19 | C21 | 1.380178 |
| C19 | H35 | 1.079438 |
| C20 | C22 | 1.382822 |
| C20 | H36 | 1.079735 |
| C21 | C22 | 1.386623 |
| C21 | H38 | 1.081043 |
| C22 | H39 | 1.082002 |
| C25 | C27 | 1.384298 |
| C26 | C27 | 1.390761 |
| C27 | H41 | 1.080287 |
| C28 | H43 | 1.090928 |
| C28 | H42 | 1.090742 |
| C28 | H44 | 1.086728 |
| C29 | H45 | 1.090226 |
| C29 | H47 | 1.090190 |
| C29 | H46 | 1.086996 |
Solvation input
| CPCM Dielectric | -0.04138461Eh |
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 | -1782.73738491 | Eh |
| Nuclear Repulsion | 3062.87018786 | Eh |
| Electronic Energy | -4845.60757277 | Eh |
| One Electron Energy | -8531.21005822 | Eh |
| Two Electron Energy | 3685.60248545 | Eh |
| Potential Energy | -3558.89156900 | Eh |
| Kinetic Energy | 1776.15418409 | Eh |
| Virial Ratio | 2.00370644 | |
| Dispersion correction | -0.024783159 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.45675 | 2.98612 | 2.52937 |
| y | -13.71261 | 11.56989 | -2.14272 |
| z | -8.43179 | 6.11128 | -2.32051 |
| μ [Debye] | 10.28525 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.73738491 | Eh |
| Final Single Point Energy | -1782.76216807 | |
| CPCM Dielectric | -0.04138461 | Eh |
| Nuclear Repulsion | 3062.87018786 | Eh |
| Dispersion correction | -0.024783159 | Eh |
Report data
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