GENERAL INFO
| Title: | propyrisulfuron_CONF29_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427899 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C16H18ClN7O5S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.694914 |
| S2 | C15 | 1.729960 |
| S2 | N11 | 1.656488 |
| S2 | O3 | 1.446891 |
| S2 | O4 | 1.441753 |
| O5 | C24 | 1.210162 |
| O6 | C29 | 1.425545 |
| O6 | C26 | 1.319872 |
| O7 | C30 | 1.425082 |
| O7 | C27 | 1.319353 |
| N8 | C15 | 1.370462 |
| N8 | C18 | 1.366615 |
| N8 | N9 | 1.326567 |
| N9 | C16 | 1.303946 |
| N10 | C22 | 1.329173 |
| N10 | C18 | 1.326344 |
| N11 | C24 | 1.370213 |
| N11 | H48 | 1.029921 |
| N12 | C25 | 1.377627 |
| N12 | C24 | 1.377312 |
| N12 | H40 | 1.011713 |
| N13 | C26 | 1.329025 |
| N13 | C25 | 1.322410 |
| N14 | C27 | 1.325667 |
| N14 | C25 | 1.319840 |
| C15 | C22 | 1.382634 |
| C16 | C17 | 1.495083 |
| C16 | C20 | 1.424434 |
| C17 | C19 | 1.531257 |
| C17 | H32 | 1.092697 |
| C17 | H31 | 1.091355 |
| C18 | C21 | 1.404206 |
| C19 | C23 | 1.519305 |
| C19 | H33 | 1.093550 |
| C19 | H34 | 1.091946 |
| C20 | C21 | 1.358259 |
| C20 | H35 | 1.081197 |
| C21 | H36 | 1.080601 |
| C23 | H37 | 1.091420 |
| C23 | H38 | 1.091096 |
| C23 | H39 | 1.090427 |
| C26 | C28 | 1.384101 |
| C27 | C28 | 1.391168 |
| C28 | H41 | 1.080132 |
| C29 | H43 | 1.091370 |
| C29 | H44 | 1.090526 |
| C29 | H42 | 1.086674 |
| C30 | H47 | 1.090100 |
| C30 | H46 | 1.089939 |
| C30 | H45 | 1.086857 |
Solvation input
| CPCM Dielectric | -0.04406842Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2238.50213127 | Eh |
| Nuclear Repulsion | 3564.14401907 | Eh |
| Electronic Energy | -5802.64615035 | Eh |
| One Electron Energy | -10160.07715943 | Eh |
| Two Electron Energy | 4357.43100909 | Eh |
| Potential Energy | -4469.94811023 | Eh |
| Kinetic Energy | 2231.44597896 | Eh |
| Virial Ratio | 2.00316214 | |
| Dispersion correction | -0.029485798 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.01178 | -36.83531 | 4.17647 |
| y | 17.42480 | -14.12750 | 3.29730 |
| z | -13.12228 | 11.65359 | -1.46869 |
| μ [Debye] | 14.03113 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50213127 | Eh |
| Final Single Point Energy | -2238.53161707 | |
| CPCM Dielectric | -0.04406842 | Eh |
| Nuclear Repulsion | 3564.14401907 | Eh |
| Dispersion correction | -0.029485798 | Eh |
Report data
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