GENERAL INFO
| Title: | pyrazosulfuron_CONF57_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426517 |
| 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 | 1.764296 |
| S1 | N10 | 1.652591 |
| S1 | O3 | 1.444161 |
| S1 | O2 | 1.443502 |
| O4 | C21 | 1.438734 |
| O4 | C19 | 1.320824 |
| O5 | C19 | 1.206554 |
| O6 | C20 | 1.212241 |
| O7 | C27 | 1.426431 |
| O7 | C24 | 1.318854 |
| O8 | C28 | 1.424927 |
| O8 | C25 | 1.320005 |
| N9 | C18 | 1.452448 |
| N9 | C15 | 1.345455 |
| N9 | N11 | 1.324349 |
| N10 | C20 | 1.370185 |
| N10 | H30 | 1.030803 |
| N11 | C17 | 1.315953 |
| N12 | C22 | 1.379491 |
| N12 | C20 | 1.371911 |
| N12 | H46 | 1.011775 |
| N13 | C24 | 1.329766 |
| N13 | C22 | 1.321499 |
| N14 | C25 | 1.325429 |
| N14 | C22 | 1.319270 |
| C15 | C16 | 1.388003 |
| C16 | C19 | 1.464929 |
| C16 | C17 | 1.399173 |
| C17 | H29 | 1.078467 |
| C18 | H31 | 1.086512 |
| C18 | H32 | 1.084821 |
| C18 | H33 | 1.084678 |
| C21 | C23 | 1.506565 |
| C21 | H34 | 1.091996 |
| C21 | H35 | 1.091667 |
| C23 | H36 | 1.090362 |
| C23 | H37 | 1.090310 |
| C23 | H38 | 1.090096 |
| C24 | C26 | 1.385038 |
| C25 | C26 | 1.390020 |
| C26 | H39 | 1.080280 |
| C27 | H41 | 1.090702 |
| C27 | H40 | 1.089492 |
| C27 | H42 | 1.086877 |
| C28 | H43 | 1.090192 |
| C28 | H44 | 1.090096 |
| C28 | H45 | 1.086898 |
Solvation input
| CPCM Dielectric | -0.03514094Eh |
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 | -1797.80448613 | Eh |
| Nuclear Repulsion | 3068.03722014 | Eh |
| Electronic Energy | -4865.84170627 | Eh |
| One Electron Energy | -8565.36732747 | Eh |
| Two Electron Energy | 3699.52562120 | Eh |
| Potential Energy | -3589.18106430 | Eh |
| Kinetic Energy | 1791.37657817 | Eh |
| Virial Ratio | 2.00358825 | |
| Dispersion correction | -0.025066582 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.43177 | 2.63453 | -1.79724 |
| y | 13.66789 | -12.42670 | 1.24119 |
| z | 9.73412 | -8.06340 | 1.67072 |
| μ [Debye] | 6.98968 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80448613 | Eh |
| Final Single Point Energy | -1797.82955271 | |
| CPCM Dielectric | -0.03514094 | Eh |
| Nuclear Repulsion | 3068.03722014 | Eh |
| Dispersion correction | -0.025066582 | Eh |
Report data
This HTML file
