GENERAL INFO
| Title: | pyrazosulfuron_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426514 |
| 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 | 1.765351 |
| S1 | N10 | 1.653981 |
| S1 | O2 | 1.443947 |
| S1 | O3 | 1.442809 |
| O4 | C21 | 1.438289 |
| O4 | C19 | 1.322187 |
| O5 | C19 | 1.205821 |
| O6 | C20 | 1.212487 |
| O7 | C27 | 1.426344 |
| O7 | C24 | 1.318883 |
| O8 | C28 | 1.424535 |
| O8 | C25 | 1.320135 |
| N9 | C18 | 1.451190 |
| N9 | C15 | 1.345635 |
| N9 | N11 | 1.323990 |
| N10 | C20 | 1.370049 |
| N10 | H30 | 1.031451 |
| N11 | C17 | 1.316311 |
| N12 | C22 | 1.379872 |
| N12 | C20 | 1.372670 |
| N12 | H46 | 1.011753 |
| N13 | C24 | 1.329702 |
| N13 | C22 | 1.321259 |
| N14 | C25 | 1.325333 |
| N14 | C22 | 1.319252 |
| C15 | C16 | 1.387909 |
| C16 | C19 | 1.465413 |
| C16 | C17 | 1.398816 |
| C17 | H29 | 1.078450 |
| C18 | H31 | 1.086472 |
| C18 | H33 | 1.084783 |
| C18 | H32 | 1.084689 |
| C21 | C23 | 1.511128 |
| C21 | H34 | 1.091060 |
| C21 | H35 | 1.088523 |
| C23 | H38 | 1.090753 |
| C23 | H37 | 1.090292 |
| C23 | H36 | 1.089432 |
| C24 | C26 | 1.385067 |
| C25 | C26 | 1.390074 |
| C26 | H39 | 1.080256 |
| C27 | H41 | 1.090734 |
| C27 | H42 | 1.089579 |
| C27 | H40 | 1.086916 |
| C28 | H44 | 1.090237 |
| C28 | H45 | 1.090227 |
| C28 | H43 | 1.086920 |
Solvation input
| CPCM Dielectric | -0.03409919Eh |
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 | -1797.80282102 | Eh |
| Nuclear Repulsion | 3090.70394011 | Eh |
| Electronic Energy | -4888.50676114 | Eh |
| One Electron Energy | -8610.69580985 | Eh |
| Two Electron Energy | 3722.18904871 | Eh |
| Potential Energy | -3589.18420504 | Eh |
| Kinetic Energy | 1791.38138402 | Eh |
| Virial Ratio | 2.00358463 | |
| Dispersion correction | -0.025801513 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.11413 | 3.37470 | -1.73943 |
| y | 13.03604 | -11.86850 | 1.16754 |
| z | -6.57527 | 4.81993 | -1.75534 |
| μ [Debye] | 6.94706 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80282102 | Eh |
| Final Single Point Energy | -1797.82862254 | |
| CPCM Dielectric | -0.03409919 | Eh |
| Nuclear Repulsion | 3090.70394011 | Eh |
| Dispersion correction | -0.025801513 | Eh |
Report data
This HTML file
