GENERAL INFO
| Title: | orthosulfamuron_CONF375_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425887 |
| 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 | 1.663164 |
| S1 | N8 | 1.640615 |
| S1 | O2 | 1.444116 |
| S1 | O3 | 1.441218 |
| O4 | C16 | 1.224327 |
| O5 | C23 | 1.213805 |
| O6 | C28 | 1.424987 |
| O6 | C25 | 1.320304 |
| O7 | C29 | 1.425118 |
| O7 | C26 | 1.320353 |
| N8 | C14 | 1.420282 |
| N8 | H30 | 1.014143 |
| N9 | C21 | 1.447264 |
| N9 | C22 | 1.445675 |
| N9 | C16 | 1.341687 |
| N10 | C23 | 1.367364 |
| N10 | H35 | 1.028999 |
| N11 | C24 | 1.376020 |
| N11 | C23 | 1.373675 |
| N11 | H49 | 1.011138 |
| N12 | C25 | 1.324824 |
| N12 | C24 | 1.319994 |
| N13 | C26 | 1.328381 |
| N13 | C24 | 1.322615 |
| C14 | C15 | 1.393961 |
| C14 | C17 | 1.390138 |
| C15 | C16 | 1.501152 |
| C15 | C18 | 1.390961 |
| C17 | C19 | 1.384616 |
| C17 | H31 | 1.081469 |
| C18 | C20 | 1.385292 |
| C18 | H32 | 1.082677 |
| C19 | C20 | 1.387850 |
| C19 | H33 | 1.081754 |
| C20 | H34 | 1.081905 |
| C21 | H38 | 1.091718 |
| C21 | H37 | 1.090603 |
| C21 | H36 | 1.084840 |
| C22 | H39 | 1.092597 |
| C22 | H40 | 1.091287 |
| C22 | H41 | 1.086120 |
| C25 | C27 | 1.389892 |
| C26 | C27 | 1.384821 |
| C27 | H42 | 1.080165 |
| C28 | H43 | 1.090243 |
| C28 | H45 | 1.090073 |
| C28 | H44 | 1.086913 |
| C29 | H48 | 1.090986 |
| C29 | H46 | 1.090634 |
| C29 | H47 | 1.086805 |
Solvation input
| CPCM Dielectric | -0.04301857Eh |
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 | -1800.02015192 | Eh |
| Nuclear Repulsion | 3273.41901372 | Eh |
| Electronic Energy | -5073.43916564 | Eh |
| One Electron Energy | -8976.95114555 | Eh |
| Two Electron Energy | 3903.51197991 | Eh |
| Potential Energy | -3593.42152567 | Eh |
| Kinetic Energy | 1793.40137375 | Eh |
| Virial Ratio | 2.00369063 | |
| Dispersion correction | -0.031134707 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.92244 | -1.00730 | -0.08486 |
| y | -11.46160 | 9.82998 | -1.63161 |
| z | -11.98313 | 9.54298 | -2.44014 |
| μ [Debye] | 7.46427 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.02015192 | Eh |
| Final Single Point Energy | -1800.05128663 | |
| CPCM Dielectric | -0.04301857 | Eh |
| Nuclear Repulsion | 3273.41901372 | Eh |
| Dispersion correction | -0.031134707 | Eh |
Report data
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