GENERAL INFO
| Title: | pyrazosulfuron_CONF62_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426511 |
| 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 | 1.763155 |
| S1 | N10 | 1.651891 |
| S1 | O3 | 1.444400 |
| S1 | O2 | 1.443694 |
| O4 | C21 | 1.439053 |
| O4 | C19 | 1.320671 |
| O5 | C19 | 1.206987 |
| O6 | C20 | 1.212110 |
| O7 | C27 | 1.426458 |
| O7 | C24 | 1.318864 |
| O8 | C28 | 1.425041 |
| O8 | C25 | 1.319930 |
| N9 | C18 | 1.452575 |
| N9 | C15 | 1.345473 |
| N9 | N11 | 1.324304 |
| N10 | C20 | 1.369897 |
| N10 | H30 | 1.030398 |
| N11 | C17 | 1.316061 |
| N12 | C22 | 1.379350 |
| N12 | C20 | 1.371817 |
| N12 | H46 | 1.011766 |
| N13 | C24 | 1.329975 |
| N13 | C22 | 1.321628 |
| N14 | C25 | 1.325520 |
| N14 | C22 | 1.319243 |
| C15 | C16 | 1.387966 |
| C16 | C19 | 1.465406 |
| C16 | C17 | 1.399091 |
| C17 | H29 | 1.078657 |
| C18 | H31 | 1.086751 |
| C18 | H33 | 1.084729 |
| C18 | H32 | 1.084707 |
| C21 | C23 | 1.506942 |
| C21 | H34 | 1.092140 |
| C21 | H35 | 1.091946 |
| C23 | H36 | 1.090886 |
| C23 | H37 | 1.090617 |
| C23 | H38 | 1.090332 |
| C24 | C26 | 1.385016 |
| C25 | C26 | 1.390133 |
| C26 | H39 | 1.080468 |
| C27 | H40 | 1.090888 |
| C27 | H42 | 1.089715 |
| C27 | H41 | 1.087028 |
| C28 | H45 | 1.090363 |
| C28 | H43 | 1.090230 |
| C28 | H44 | 1.086959 |
Solvation input
| CPCM Dielectric | -0.03533293Eh |
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 | -1797.80469878 | Eh |
| Nuclear Repulsion | 3059.20110163 | Eh |
| Electronic Energy | -4857.00580042 | Eh |
| One Electron Energy | -8547.72501589 | Eh |
| Two Electron Energy | 3690.71921547 | Eh |
| Potential Energy | -3589.17127210 | Eh |
| Kinetic Energy | 1791.36657332 | Eh |
| Virial Ratio | 2.00359397 | |
| Dispersion correction | -0.024884930 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.90176 | 2.14239 | -1.75936 |
| y | 13.66180 | -12.44497 | 1.21682 |
| z | 9.29712 | -7.67226 | 1.62486 |
| μ [Debye] | 6.82803 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80469878 | Eh |
| Final Single Point Energy | -1797.82958371 | |
| CPCM Dielectric | -0.03533293 | Eh |
| Nuclear Repulsion | 3059.20110163 | Eh |
| Dispersion correction | -0.024884930 | Eh |
Report data
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