GENERAL INFO
| Title: | pyrazosulfuron_CONF25_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426538 |
| 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 | 1.765683 |
| S1 | N10 | 1.653079 |
| S1 | O2 | 1.443946 |
| S1 | O3 | 1.443540 |
| O4 | C21 | 1.438429 |
| O4 | C19 | 1.322476 |
| O5 | C19 | 1.205933 |
| O6 | C20 | 1.212413 |
| O7 | C27 | 1.426102 |
| O7 | C24 | 1.318904 |
| O8 | C28 | 1.424845 |
| O8 | C25 | 1.320067 |
| N9 | C18 | 1.452864 |
| N9 | C15 | 1.345344 |
| N9 | N11 | 1.324642 |
| N10 | C20 | 1.371567 |
| N10 | H30 | 1.030122 |
| N11 | C17 | 1.315570 |
| N12 | C22 | 1.379770 |
| N12 | C20 | 1.371995 |
| N12 | H46 | 1.011776 |
| N13 | C24 | 1.329316 |
| N13 | C22 | 1.321068 |
| N14 | C25 | 1.325046 |
| N14 | C22 | 1.319312 |
| C15 | C16 | 1.388567 |
| C16 | C19 | 1.465133 |
| C16 | C17 | 1.399331 |
| C17 | H29 | 1.078246 |
| C18 | H31 | 1.086308 |
| C18 | H33 | 1.085359 |
| C18 | H32 | 1.084793 |
| C21 | C23 | 1.509997 |
| C21 | H34 | 1.090966 |
| C21 | H35 | 1.088546 |
| C23 | H38 | 1.090902 |
| C23 | H37 | 1.090399 |
| C23 | H36 | 1.089205 |
| C24 | C26 | 1.385104 |
| C25 | C26 | 1.389843 |
| C26 | H39 | 1.080069 |
| C27 | H42 | 1.090270 |
| C27 | H40 | 1.089398 |
| C27 | H41 | 1.086779 |
| C28 | H43 | 1.090121 |
| C28 | H44 | 1.090091 |
| C28 | H45 | 1.086881 |
Solvation input
| CPCM Dielectric | -0.03443640Eh |
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 | -1797.80262653 | Eh |
| Nuclear Repulsion | 3097.37685146 | Eh |
| Electronic Energy | -4895.17947798 | Eh |
| One Electron Energy | -8623.99649893 | Eh |
| Two Electron Energy | 3728.81702095 | Eh |
| Potential Energy | -3589.18478693 | Eh |
| Kinetic Energy | 1791.38216040 | Eh |
| Virial Ratio | 2.00358409 | |
| Dispersion correction | -0.025820580 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.66956 | 3.85523 | -1.81432 |
| y | 13.53954 | -12.25887 | 1.28066 |
| z | -6.74685 | 4.97426 | -1.77259 |
| μ [Debye] | 7.22244 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80262653 | Eh |
| Final Single Point Energy | -1797.8284471 | |
| CPCM Dielectric | -0.0344364 | Eh |
| Nuclear Repulsion | 3097.37685146 | Eh |
| Dispersion correction | -0.025820580 | Eh |
Report data
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