GENERAL INFO
| Title: | pyrazosulfuron_CONF28_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426535 |
| 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 | 1.765555 |
| S1 | N10 | 1.653364 |
| S1 | O3 | 1.444088 |
| S1 | O2 | 1.443790 |
| O4 | C21 | 1.439346 |
| O4 | C19 | 1.322212 |
| O5 | C19 | 1.205935 |
| O6 | C20 | 1.212054 |
| O7 | C27 | 1.426377 |
| O7 | C24 | 1.318981 |
| O8 | C28 | 1.425251 |
| O8 | C25 | 1.319928 |
| N9 | C18 | 1.453532 |
| N9 | C15 | 1.345284 |
| N9 | N11 | 1.324797 |
| N10 | C20 | 1.372931 |
| N10 | H30 | 1.030780 |
| N11 | C17 | 1.315498 |
| N12 | C22 | 1.380223 |
| N12 | C20 | 1.371893 |
| N12 | H46 | 1.011850 |
| N13 | C24 | 1.329358 |
| N13 | C22 | 1.320940 |
| N14 | C25 | 1.325387 |
| N14 | C22 | 1.319114 |
| C15 | C16 | 1.389104 |
| C16 | C19 | 1.465496 |
| C16 | C17 | 1.399522 |
| C17 | H29 | 1.078325 |
| C18 | H31 | 1.086278 |
| C18 | H32 | 1.085126 |
| C18 | H33 | 1.084630 |
| C21 | C23 | 1.510094 |
| C21 | H35 | 1.091265 |
| C21 | H34 | 1.088655 |
| C23 | H37 | 1.090936 |
| C23 | H38 | 1.090372 |
| C23 | H36 | 1.089082 |
| C24 | C26 | 1.385213 |
| C25 | C26 | 1.389940 |
| C26 | H39 | 1.080211 |
| C27 | H40 | 1.090491 |
| C27 | H42 | 1.089463 |
| C27 | H41 | 1.086852 |
| C28 | H44 | 1.090138 |
| C28 | H45 | 1.090031 |
| C28 | H43 | 1.086828 |
Solvation input
| CPCM Dielectric | -0.03451897Eh |
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 | -1797.80194171 | Eh |
| Nuclear Repulsion | 3109.07107284 | Eh |
| Electronic Energy | -4906.87301455 | Eh |
| One Electron Energy | -8647.35214275 | Eh |
| Two Electron Energy | 3740.47912820 | Eh |
| Potential Energy | -3589.17817993 | Eh |
| Kinetic Energy | 1791.37623822 | Eh |
| Virial Ratio | 2.00358702 | |
| Dispersion correction | -0.026097858 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.54843 | 4.55636 | -1.99207 |
| y | 13.23130 | -12.03761 | 1.19370 |
| z | 7.41078 | -5.60489 | 1.80588 |
| μ [Debye] | 7.47758 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80194171 | Eh |
| Final Single Point Energy | -1797.82803957 | |
| CPCM Dielectric | -0.03451897 | Eh |
| Nuclear Repulsion | 3109.07107284 | Eh |
| Dispersion correction | -0.026097858 | Eh |
Report data
This HTML file
