GENERAL INFO
| Title: | pyrazosulfuron_CONF65_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426508 |
| 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 | 1.767155 |
| S1 | N10 | 1.655151 |
| S1 | O3 | 1.443470 |
| S1 | O2 | 1.442806 |
| O4 | C21 | 1.437946 |
| O4 | C19 | 1.321727 |
| O5 | C19 | 1.206304 |
| O6 | C20 | 1.212403 |
| O7 | C27 | 1.426169 |
| O7 | C24 | 1.318840 |
| O8 | C28 | 1.424635 |
| O8 | C25 | 1.320212 |
| N9 | C18 | 1.451679 |
| N9 | C15 | 1.345064 |
| N9 | N11 | 1.324756 |
| N10 | C20 | 1.371294 |
| N10 | H30 | 1.031012 |
| N11 | C17 | 1.315472 |
| N12 | C22 | 1.380024 |
| N12 | C20 | 1.372090 |
| N12 | H46 | 1.011789 |
| N13 | C24 | 1.329582 |
| N13 | C22 | 1.321099 |
| N14 | C25 | 1.325341 |
| N14 | C22 | 1.319292 |
| C15 | C16 | 1.388787 |
| C16 | C19 | 1.464224 |
| C16 | C17 | 1.399551 |
| C17 | H29 | 1.078430 |
| C18 | H31 | 1.086178 |
| C18 | H32 | 1.085357 |
| C18 | H33 | 1.084624 |
| C21 | C23 | 1.506778 |
| C21 | H34 | 1.092019 |
| C21 | H35 | 1.091870 |
| C23 | H37 | 1.090403 |
| C23 | H38 | 1.090322 |
| C23 | H36 | 1.090107 |
| C24 | C26 | 1.385220 |
| C25 | C26 | 1.389834 |
| C26 | H39 | 1.080311 |
| C27 | H41 | 1.090653 |
| C27 | H40 | 1.089525 |
| C27 | H42 | 1.086904 |
| C28 | H44 | 1.090251 |
| C28 | H45 | 1.090148 |
| C28 | H43 | 1.086906 |
Solvation input
| CPCM Dielectric | -0.03505231Eh |
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 | -1797.80347918 | Eh |
| Nuclear Repulsion | 3089.80061196 | Eh |
| Electronic Energy | -4887.60409113 | Eh |
| One Electron Energy | -8608.79870823 | Eh |
| Two Electron Energy | 3721.19461709 | Eh |
| Potential Energy | -3589.18311781 | Eh |
| Kinetic Energy | 1791.37963863 | Eh |
| Virial Ratio | 2.00358597 | |
| Dispersion correction | -0.025480189 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.97050 | 4.04456 | -1.92594 |
| y | 13.37933 | -12.10941 | 1.26992 |
| z | 10.93652 | -9.15881 | 1.77771 |
| μ [Debye] | 7.40279 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80347918 | Eh |
| Final Single Point Energy | -1797.82895936 | |
| CPCM Dielectric | -0.03505231 | Eh |
| Nuclear Repulsion | 3089.80061196 | Eh |
| Dispersion correction | -0.025480189 | Eh |
Report data
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