GENERAL INFO
| Title: | pyrazosulfuron_CONF83_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426489 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C14H18N6O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C15 | 1.767837 |
| S1 | N10 | 1.655135 |
| S1 | O2 | 1.443653 |
| S1 | O3 | 1.443315 |
| O4 | C21 | 1.439119 |
| O4 | C19 | 1.320820 |
| O5 | C19 | 1.206684 |
| O6 | C20 | 1.211489 |
| O7 | C27 | 1.425841 |
| O7 | C24 | 1.318654 |
| O8 | C28 | 1.425348 |
| O8 | C25 | 1.319572 |
| N9 | C18 | 1.453030 |
| N9 | C15 | 1.344560 |
| N9 | N11 | 1.325122 |
| N10 | C20 | 1.375154 |
| N10 | H30 | 1.030578 |
| N11 | C17 | 1.315164 |
| N12 | C22 | 1.380905 |
| N12 | C20 | 1.371926 |
| N12 | H46 | 1.012010 |
| N13 | C24 | 1.329793 |
| N13 | C22 | 1.320752 |
| N14 | C25 | 1.325621 |
| N14 | C22 | 1.318869 |
| C15 | C16 | 1.389683 |
| C16 | C19 | 1.465036 |
| C16 | C17 | 1.399731 |
| C17 | H29 | 1.078399 |
| C18 | H31 | 1.086033 |
| C18 | H32 | 1.085711 |
| C18 | H33 | 1.084583 |
| C21 | C23 | 1.506177 |
| C21 | H35 | 1.092043 |
| C21 | H34 | 1.091706 |
| C23 | H38 | 1.090293 |
| C23 | H37 | 1.090212 |
| C23 | H36 | 1.090162 |
| C24 | C26 | 1.385309 |
| C25 | C26 | 1.390066 |
| C26 | H39 | 1.080235 |
| C27 | H40 | 1.090471 |
| C27 | H41 | 1.089809 |
| C27 | H42 | 1.086830 |
| C28 | H43 | 1.090111 |
| C28 | H44 | 1.090093 |
| C28 | H45 | 1.086829 |
Solvation input
| CPCM Dielectric | -0.03684026Eh |
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 | -1797.80173798 | Eh |
| Nuclear Repulsion | 3127.82399808 | Eh |
| Electronic Energy | -4925.62573605 | Eh |
| One Electron Energy | -8684.65812152 | Eh |
| Two Electron Energy | 3759.03238547 | Eh |
| Potential Energy | -3589.17540070 | Eh |
| Kinetic Energy | 1791.37366272 | Eh |
| Virial Ratio | 2.00358835 | |
| Dispersion correction | -0.026456714 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.86047 | 5.84766 | -2.01282 |
| y | 16.71388 | -14.65028 | 2.06360 |
| z | -5.77824 | 4.48754 | -1.29070 |
| μ [Debye] | 8.02813 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80173798 | Eh |
| Final Single Point Energy | -1797.82819469 | |
| CPCM Dielectric | -0.03684026 | Eh |
| Nuclear Repulsion | 3127.82399808 | Eh |
| Dispersion correction | -0.026456714 | Eh |
Report data
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