GENERAL INFO
| Title: | orthosulfamuron_CONF446_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425858 |
| 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 | 1.661135 |
| S1 | N8 | 1.640828 |
| S1 | O3 | 1.445653 |
| S1 | O2 | 1.441545 |
| O4 | C16 | 1.232313 |
| O5 | C23 | 1.211765 |
| O6 | C28 | 1.424663 |
| O6 | C25 | 1.319664 |
| O7 | C29 | 1.425309 |
| O7 | C26 | 1.319487 |
| N8 | C14 | 1.407457 |
| N8 | H30 | 1.017884 |
| N9 | C21 | 1.449063 |
| N9 | C22 | 1.448907 |
| N9 | C16 | 1.340739 |
| N10 | C23 | 1.367933 |
| N10 | H35 | 1.030380 |
| N11 | C24 | 1.378976 |
| N11 | C23 | 1.377059 |
| N11 | H49 | 1.011432 |
| N12 | C25 | 1.325702 |
| N12 | C24 | 1.319418 |
| N13 | C26 | 1.329433 |
| N13 | C24 | 1.322439 |
| C14 | C15 | 1.402901 |
| C14 | C17 | 1.391197 |
| C15 | C16 | 1.495121 |
| C15 | C18 | 1.392252 |
| C17 | C19 | 1.384920 |
| C17 | H31 | 1.080859 |
| C18 | C20 | 1.384465 |
| C18 | H32 | 1.082523 |
| C19 | C20 | 1.386334 |
| C19 | H33 | 1.081909 |
| C20 | H34 | 1.081495 |
| C21 | H38 | 1.093000 |
| C21 | H36 | 1.089478 |
| C21 | H37 | 1.086645 |
| C22 | H39 | 1.091322 |
| C22 | H40 | 1.091123 |
| C22 | H41 | 1.084632 |
| C25 | C27 | 1.390588 |
| C26 | C27 | 1.384169 |
| C27 | H42 | 1.080243 |
| C28 | H43 | 1.090112 |
| C28 | H45 | 1.090103 |
| C28 | H44 | 1.086900 |
| C29 | H48 | 1.090619 |
| C29 | H47 | 1.090619 |
| C29 | H46 | 1.086705 |
Solvation input
| CPCM Dielectric | -0.04470742Eh |
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 | -1800.02549087 | Eh |
| Nuclear Repulsion | 3226.43380919 | Eh |
| Electronic Energy | -5026.45930006 | Eh |
| One Electron Energy | -8881.51203132 | Eh |
| Two Electron Energy | 3855.05273127 | Eh |
| Potential Energy | -3593.41580740 | Eh |
| Kinetic Energy | 1793.39031654 | Eh |
| Virial Ratio | 2.00369979 | |
| Dispersion correction | -0.029350042 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.99923 | 0.47017 | -3.52906 |
| y | -4.27736 | 2.33040 | -1.94696 |
| z | -19.33111 | 15.93849 | -3.39263 |
| μ [Debye] | 13.39093 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.02549087 | Eh |
| Final Single Point Energy | -1800.05484091 | |
| CPCM Dielectric | -0.04470742 | Eh |
| Nuclear Repulsion | 3226.43380919 | Eh |
| Dispersion correction | -0.029350042 | Eh |
Report data
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