GENERAL INFO
| Title: | propyrisulfuron_CONF194_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427913 |
| 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 | 1.694244 |
| S2 | C15 | 1.729972 |
| S2 | N11 | 1.658804 |
| S2 | O4 | 1.446437 |
| S2 | O3 | 1.442340 |
| O5 | C24 | 1.210399 |
| O6 | C29 | 1.425022 |
| O6 | C26 | 1.319910 |
| O7 | C30 | 1.425097 |
| O7 | C27 | 1.319882 |
| N8 | C15 | 1.370409 |
| N8 | C18 | 1.367019 |
| N8 | N9 | 1.325451 |
| N9 | C16 | 1.303569 |
| N10 | C22 | 1.329041 |
| N10 | C18 | 1.326244 |
| N11 | C24 | 1.370864 |
| N11 | H48 | 1.029278 |
| N12 | C25 | 1.377718 |
| N12 | C24 | 1.376003 |
| N12 | H40 | 1.011624 |
| N13 | C26 | 1.329014 |
| N13 | C25 | 1.322326 |
| N14 | C27 | 1.325171 |
| N14 | C25 | 1.319597 |
| C15 | C22 | 1.383125 |
| C16 | C17 | 1.494563 |
| C16 | C20 | 1.423955 |
| C17 | C19 | 1.530976 |
| C17 | H32 | 1.093355 |
| C17 | H31 | 1.091245 |
| C18 | C21 | 1.403980 |
| C19 | C23 | 1.519566 |
| C19 | H34 | 1.093570 |
| C19 | H33 | 1.092901 |
| C20 | C21 | 1.358291 |
| C20 | H35 | 1.081150 |
| C21 | H36 | 1.080622 |
| C23 | H39 | 1.091604 |
| C23 | H38 | 1.091515 |
| C23 | H37 | 1.090560 |
| C26 | C28 | 1.384486 |
| C27 | C28 | 1.390642 |
| C28 | H41 | 1.080140 |
| C29 | H43 | 1.090847 |
| C29 | H42 | 1.090655 |
| C29 | H44 | 1.086602 |
| C30 | H47 | 1.090119 |
| C30 | H46 | 1.090076 |
| C30 | H45 | 1.086901 |
Solvation input
| CPCM Dielectric | -0.04368914Eh |
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 | -2238.50273401 | Eh |
| Nuclear Repulsion | 3457.06260809 | Eh |
| Electronic Energy | -5695.56534210 | Eh |
| One Electron Energy | -9946.25221099 | Eh |
| Two Electron Energy | 4250.68686889 | Eh |
| Potential Energy | -4469.94458958 | Eh |
| Kinetic Energy | 2231.44185556 | Eh |
| Virial Ratio | 2.00316427 | |
| Dispersion correction | -0.025353203 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.32650 | -31.55361 | 3.77289 |
| y | 29.98742 | -26.90830 | 3.07912 |
| z | 3.46375 | -4.92527 | -1.46152 |
| μ [Debye] | 12.92367 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50273401 | Eh |
| Final Single Point Energy | -2238.52808722 | |
| CPCM Dielectric | -0.04368914 | Eh |
| Nuclear Repulsion | 3457.06260809 | Eh |
| Dispersion correction | -0.025353203 | Eh |
Report data
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