GENERAL INFO
| Title: | propyrisulfuron_CONF23_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427905 |
| 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 | 1.695093 |
| S2 | C15 | 1.732671 |
| S2 | N11 | 1.656977 |
| S2 | O4 | 1.447145 |
| S2 | O3 | 1.441001 |
| O5 | C24 | 1.210438 |
| O6 | C29 | 1.425438 |
| O6 | C26 | 1.319769 |
| O7 | C30 | 1.424595 |
| O7 | C27 | 1.319320 |
| N8 | C15 | 1.369675 |
| N8 | C18 | 1.365863 |
| N8 | N9 | 1.324736 |
| N9 | C16 | 1.301889 |
| N10 | C22 | 1.329789 |
| N10 | C18 | 1.326244 |
| N11 | C24 | 1.369231 |
| N11 | H48 | 1.029771 |
| N12 | C25 | 1.378240 |
| N12 | C24 | 1.377651 |
| N12 | H40 | 1.011767 |
| N13 | C26 | 1.329838 |
| N13 | C25 | 1.323005 |
| N14 | C27 | 1.325554 |
| N14 | C25 | 1.319725 |
| C15 | C22 | 1.382597 |
| C16 | C17 | 1.497939 |
| C16 | C20 | 1.425244 |
| C17 | C19 | 1.519615 |
| C17 | H31 | 1.095820 |
| C17 | H32 | 1.094408 |
| C18 | C21 | 1.405250 |
| C19 | C23 | 1.519548 |
| C19 | H34 | 1.092818 |
| C19 | H33 | 1.090499 |
| C20 | C21 | 1.357982 |
| C20 | H35 | 1.081236 |
| C21 | H36 | 1.080651 |
| C23 | H37 | 1.091674 |
| C23 | H38 | 1.091634 |
| C23 | H39 | 1.090791 |
| C26 | C28 | 1.383749 |
| C27 | C28 | 1.390900 |
| C28 | H41 | 1.080180 |
| C29 | H42 | 1.090599 |
| C29 | H43 | 1.090257 |
| C29 | H44 | 1.086726 |
| C30 | H46 | 1.090160 |
| C30 | H47 | 1.089987 |
| C30 | H45 | 1.086888 |
Solvation input
| CPCM Dielectric | -0.04393355Eh |
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 | -2238.50219976 | Eh |
| Nuclear Repulsion | 3568.41340150 | Eh |
| Electronic Energy | -5806.91560126 | Eh |
| One Electron Energy | -10168.55698070 | Eh |
| Two Electron Energy | 4361.64137944 | Eh |
| Potential Energy | -4469.95075554 | Eh |
| Kinetic Energy | 2231.44855578 | Eh |
| Virial Ratio | 2.00316102 | |
| Dispersion correction | -0.029747442 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.59231 | -38.31868 | 4.27364 |
| y | 17.51649 | -14.06092 | 3.45557 |
| z | 15.40120 | -14.92485 | 0.47634 |
| μ [Debye] | 14.02185 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50219976 | Eh |
| Final Single Point Energy | -2238.5319472 | |
| CPCM Dielectric | -0.04393355 | Eh |
| Nuclear Repulsion | 3568.4134015 | Eh |
| Dispersion correction | -0.029747442 | Eh |
Report data
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