GENERAL INFO
| Title: | propyrisulfuron_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427907 |
| 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 | 1.694100 |
| S2 | C15 | 1.731378 |
| S2 | N11 | 1.656764 |
| S2 | O3 | 1.447144 |
| S2 | O4 | 1.441165 |
| O5 | C24 | 1.210510 |
| O6 | C29 | 1.425601 |
| O6 | C26 | 1.320011 |
| O7 | C30 | 1.424861 |
| O7 | C27 | 1.319447 |
| N8 | C15 | 1.370120 |
| N8 | C18 | 1.365419 |
| N8 | N9 | 1.325465 |
| N9 | C16 | 1.301809 |
| N10 | C22 | 1.329844 |
| N10 | C18 | 1.326424 |
| N11 | C24 | 1.369552 |
| N11 | H48 | 1.029505 |
| N12 | C25 | 1.378085 |
| N12 | C24 | 1.377228 |
| N12 | H40 | 1.011740 |
| N13 | C26 | 1.329659 |
| N13 | C25 | 1.322476 |
| N14 | C27 | 1.325542 |
| N14 | C25 | 1.319797 |
| C15 | C22 | 1.382516 |
| C16 | C17 | 1.497913 |
| C16 | C20 | 1.425751 |
| C17 | C19 | 1.519727 |
| C17 | H32 | 1.095646 |
| C17 | H31 | 1.094575 |
| C18 | C21 | 1.405347 |
| C19 | C23 | 1.520080 |
| C19 | H33 | 1.092702 |
| C19 | H34 | 1.091021 |
| C20 | C21 | 1.357573 |
| C20 | H35 | 1.081235 |
| C21 | H36 | 1.080644 |
| C23 | H37 | 1.091734 |
| C23 | H38 | 1.091701 |
| C23 | H39 | 1.090850 |
| C26 | C28 | 1.383749 |
| C27 | C28 | 1.391168 |
| C28 | H41 | 1.080168 |
| C29 | H42 | 1.090663 |
| C29 | H44 | 1.090378 |
| C29 | H43 | 1.086720 |
| C30 | H45 | 1.090152 |
| C30 | H47 | 1.090056 |
| C30 | H46 | 1.086901 |
Solvation input
| CPCM Dielectric | -0.04393809Eh |
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 | -2238.50224020 | Eh |
| Nuclear Repulsion | 3568.84081108 | Eh |
| Electronic Energy | -5807.34305128 | Eh |
| One Electron Energy | -10169.41564133 | Eh |
| Two Electron Energy | 4362.07259005 | Eh |
| Potential Energy | -4469.95152486 | Eh |
| Kinetic Energy | 2231.44928467 | Eh |
| Virial Ratio | 2.00316071 | |
| Dispersion correction | -0.029696771 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.42975 | -39.12347 | 4.30627 |
| y | 14.32906 | -10.99896 | 3.33010 |
| z | -16.28896 | 15.36525 | -0.92371 |
| μ [Debye] | 14.03450 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.5022402 | Eh |
| Final Single Point Energy | -2238.53193697 | |
| CPCM Dielectric | -0.04393809 | Eh |
| Nuclear Repulsion | 3568.84081108 | Eh |
| Dispersion correction | -0.029696771 | Eh |
Report data
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