GENERAL INFO
| Title: | cyclosulfamuron_CONF132_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428175 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H19N5O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N9 | 1.662545 |
| S1 | N8 | 1.629888 |
| S1 | O4 | 1.445985 |
| S1 | O3 | 1.442311 |
| O2 | C16 | 1.226991 |
| O5 | C23 | 1.210595 |
| O6 | C28 | 1.425392 |
| O6 | C25 | 1.319501 |
| O7 | C29 | 1.424957 |
| O7 | C26 | 1.319794 |
| N8 | C18 | 1.391178 |
| N8 | H37 | 1.028992 |
| N9 | C23 | 1.372059 |
| N9 | H48 | 1.030973 |
| N10 | C24 | 1.378270 |
| N10 | C23 | 1.376032 |
| N10 | H40 | 1.011726 |
| N11 | C25 | 1.329608 |
| N11 | C24 | 1.322409 |
| N12 | C26 | 1.325442 |
| N12 | C24 | 1.319420 |
| C13 | C15 | 1.517609 |
| C13 | C14 | 1.507009 |
| C13 | C16 | 1.478221 |
| C13 | H30 | 1.079586 |
| C14 | C15 | 1.477871 |
| C14 | H31 | 1.082038 |
| C14 | H32 | 1.081972 |
| C15 | H34 | 1.082557 |
| C15 | H33 | 1.081916 |
| C16 | C17 | 1.483297 |
| C17 | C18 | 1.416370 |
| C17 | C19 | 1.397741 |
| C18 | C20 | 1.393972 |
| C19 | C21 | 1.380337 |
| C19 | H35 | 1.080144 |
| C20 | C22 | 1.383206 |
| C20 | H36 | 1.079413 |
| C21 | C22 | 1.386637 |
| C21 | H38 | 1.081020 |
| C22 | H39 | 1.081998 |
| C25 | C27 | 1.384409 |
| C26 | C27 | 1.390695 |
| C27 | H41 | 1.080328 |
| C28 | H44 | 1.090881 |
| C28 | H43 | 1.090674 |
| C28 | H42 | 1.086755 |
| C29 | H45 | 1.090239 |
| C29 | H47 | 1.090207 |
| C29 | H46 | 1.086977 |
Solvation input
| CPCM Dielectric | -0.04165771Eh |
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 | -1782.73798032 | Eh |
| Nuclear Repulsion | 3042.49258863 | Eh |
| Electronic Energy | -4825.23056895 | Eh |
| One Electron Energy | -8490.43619001 | Eh |
| Two Electron Energy | 3665.20562106 | Eh |
| Potential Energy | -3558.89089104 | Eh |
| Kinetic Energy | 1776.15291073 | Eh |
| Virial Ratio | 2.00370749 | |
| Dispersion correction | -0.024428019 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.38142 | 4.63509 | 2.25367 |
| y | -12.04582 | 10.26403 | -1.78180 |
| z | -9.31759 | 6.89044 | -2.42714 |
| μ [Debye] | 9.55962 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.73798032 | Eh |
| Final Single Point Energy | -1782.76240834 | |
| CPCM Dielectric | -0.04165771 | Eh |
| Nuclear Repulsion | 3042.49258863 | Eh |
| Dispersion correction | -0.024428019 | Eh |
Report data
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