GENERAL INFO
| Title: | orthosulfamuron_CONF424_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425871 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C16H20N6O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N10 | 1.671827 |
| S1 | N8 | 1.633461 |
| S1 | O3 | 1.444613 |
| S1 | O2 | 1.441729 |
| O4 | C16 | 1.232953 |
| O5 | C23 | 1.211622 |
| O6 | C28 | 1.425467 |
| O6 | C25 | 1.319530 |
| O7 | C29 | 1.424740 |
| O7 | C26 | 1.320201 |
| N8 | C14 | 1.413155 |
| N8 | H30 | 1.018666 |
| N9 | C21 | 1.449908 |
| N9 | C22 | 1.449559 |
| N9 | C16 | 1.340319 |
| N10 | C23 | 1.366433 |
| N10 | H35 | 1.028632 |
| N11 | C24 | 1.377794 |
| N11 | C23 | 1.376836 |
| N11 | H49 | 1.011474 |
| N12 | C25 | 1.329356 |
| N12 | C24 | 1.322102 |
| N13 | C26 | 1.325159 |
| N13 | C24 | 1.320053 |
| C14 | C15 | 1.400104 |
| C14 | C17 | 1.388937 |
| C15 | C16 | 1.494232 |
| C15 | C18 | 1.391468 |
| C17 | C19 | 1.385514 |
| C17 | H31 | 1.080378 |
| C18 | C20 | 1.384947 |
| C18 | H32 | 1.082591 |
| C19 | C20 | 1.386566 |
| C19 | H33 | 1.081934 |
| C20 | H34 | 1.081616 |
| C21 | H36 | 1.092264 |
| C21 | H38 | 1.088123 |
| C21 | H37 | 1.086420 |
| C22 | H39 | 1.091304 |
| C22 | H41 | 1.091147 |
| C22 | H40 | 1.083490 |
| C25 | C27 | 1.384709 |
| C26 | C27 | 1.390351 |
| C27 | H42 | 1.080227 |
| C28 | H45 | 1.090673 |
| C28 | H43 | 1.090547 |
| C28 | H44 | 1.086805 |
| C29 | H47 | 1.090163 |
| C29 | H46 | 1.090142 |
| C29 | H48 | 1.086913 |
Solvation input
| CPCM Dielectric | -0.04289022Eh |
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 | -1800.02343721 | Eh |
| Nuclear Repulsion | 3173.12600764 | Eh |
| Electronic Energy | -4973.14944485 | Eh |
| One Electron Energy | -8775.73362723 | Eh |
| Two Electron Energy | 3802.58418238 | Eh |
| Potential Energy | -3593.41518061 | Eh |
| Kinetic Energy | 1793.39174340 | Eh |
| Virial Ratio | 2.00369785 | |
| Dispersion correction | -0.027860118 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.26547 | -5.49701 | -0.23154 |
| y | 15.84153 | -12.12158 | 3.71996 |
| z | -8.54423 | 7.83802 | -0.70621 |
| μ [Debye] | 9.64224 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.02343721 | Eh |
| Final Single Point Energy | -1800.05129733 | |
| CPCM Dielectric | -0.04289022 | Eh |
| Nuclear Repulsion | 3173.12600764 | Eh |
| Dispersion correction | -0.027860118 | Eh |
Report data
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