GENERAL INFO
| Title: | pyrazosulfuron_CONF38_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426525 |
| 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 | 1.765682 |
| S1 | N10 | 1.654074 |
| S1 | O3 | 1.443558 |
| S1 | O2 | 1.442897 |
| O4 | C21 | 1.438663 |
| O4 | C19 | 1.322377 |
| O5 | C19 | 1.205500 |
| O6 | C20 | 1.212047 |
| O7 | C27 | 1.426331 |
| O7 | C24 | 1.318643 |
| O8 | C28 | 1.424848 |
| O8 | C25 | 1.319961 |
| N9 | C18 | 1.451979 |
| N9 | C15 | 1.345250 |
| N9 | N11 | 1.324506 |
| N10 | C20 | 1.371684 |
| N10 | H30 | 1.030093 |
| N11 | C17 | 1.315869 |
| N12 | C22 | 1.379558 |
| N12 | C20 | 1.371712 |
| N12 | H46 | 1.011616 |
| N13 | C24 | 1.329878 |
| N13 | C22 | 1.321277 |
| N14 | C25 | 1.325161 |
| N14 | C22 | 1.319370 |
| C15 | C16 | 1.388367 |
| C16 | C19 | 1.464831 |
| C16 | C17 | 1.398913 |
| C17 | H29 | 1.078376 |
| C18 | H33 | 1.086169 |
| C18 | H31 | 1.084952 |
| C18 | H32 | 1.084532 |
| C21 | C23 | 1.510640 |
| C21 | H34 | 1.090783 |
| C21 | H35 | 1.088284 |
| C23 | H36 | 1.090818 |
| C23 | H38 | 1.090274 |
| C23 | H37 | 1.089445 |
| C24 | C26 | 1.385337 |
| C25 | C26 | 1.389660 |
| C26 | H39 | 1.080300 |
| C27 | H42 | 1.090534 |
| C27 | H41 | 1.088799 |
| C27 | H40 | 1.086691 |
| C28 | H45 | 1.090126 |
| C28 | H43 | 1.090121 |
| C28 | H44 | 1.086882 |
Solvation input
| CPCM Dielectric | -0.03426605Eh |
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 | -1797.80265264 | Eh |
| Nuclear Repulsion | 3101.78877304 | Eh |
| Electronic Energy | -4899.59142568 | Eh |
| One Electron Energy | -8632.74579331 | Eh |
| Two Electron Energy | 3733.15436763 | Eh |
| Potential Energy | -3589.19284784 | Eh |
| Kinetic Energy | 1791.39019521 | Eh |
| Virial Ratio | 2.00357960 | |
| Dispersion correction | -0.025923205 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.82442 | 6.90602 | -1.91841 |
| y | 11.33549 | -10.04454 | 1.29095 |
| z | 10.05957 | -8.31755 | 1.74202 |
| μ [Debye] | 7.35870 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80265264 | Eh |
| Final Single Point Energy | -1797.82857584 | |
| CPCM Dielectric | -0.03426605 | Eh |
| Nuclear Repulsion | 3101.78877304 | Eh |
| Dispersion correction | -0.025923205 | Eh |
Report data
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