GENERAL INFO
| Title: | cyclosulfamuron_CONF108_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428183 |
| 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 | 1.661726 |
| S1 | N8 | 1.632760 |
| S1 | O4 | 1.445800 |
| S1 | O3 | 1.441657 |
| O2 | C16 | 1.227195 |
| O5 | C23 | 1.210949 |
| O6 | C28 | 1.425111 |
| O6 | C25 | 1.319804 |
| O7 | C29 | 1.424729 |
| O7 | C26 | 1.319956 |
| N8 | C18 | 1.392603 |
| N8 | H37 | 1.030320 |
| N9 | C23 | 1.370772 |
| N9 | H48 | 1.030221 |
| N10 | C24 | 1.378029 |
| N10 | C23 | 1.376173 |
| N10 | H40 | 1.011472 |
| N11 | C25 | 1.329834 |
| N11 | C24 | 1.322667 |
| N12 | C26 | 1.325684 |
| N12 | C24 | 1.319675 |
| C13 | C15 | 1.517076 |
| C13 | C14 | 1.507720 |
| C13 | C16 | 1.478510 |
| C13 | H30 | 1.079433 |
| C14 | C15 | 1.478270 |
| C14 | H31 | 1.082732 |
| C14 | H32 | 1.082631 |
| C15 | H34 | 1.083468 |
| C15 | H33 | 1.082135 |
| C16 | C17 | 1.483954 |
| C17 | C18 | 1.416838 |
| C17 | C19 | 1.398533 |
| C18 | C20 | 1.394073 |
| C19 | C21 | 1.380017 |
| C19 | H35 | 1.079251 |
| C20 | C22 | 1.382905 |
| C20 | H36 | 1.079429 |
| C21 | C22 | 1.386780 |
| C21 | H38 | 1.081111 |
| C22 | H39 | 1.082073 |
| C25 | C27 | 1.384651 |
| C26 | C27 | 1.390834 |
| C27 | H41 | 1.080463 |
| C28 | H44 | 1.091034 |
| C28 | H43 | 1.090745 |
| C28 | H42 | 1.086889 |
| C29 | H46 | 1.090761 |
| C29 | H47 | 1.090674 |
| C29 | H45 | 1.087300 |
Solvation input
| CPCM Dielectric | -0.04195131Eh |
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 | -1782.73800957 | Eh |
| Nuclear Repulsion | 3061.62314599 | Eh |
| Electronic Energy | -4844.36115557 | Eh |
| One Electron Energy | -8528.66561586 | Eh |
| Two Electron Energy | 3684.30446029 | Eh |
| Potential Energy | -3558.88171684 | Eh |
| Kinetic Energy | 1776.14370726 | Eh |
| Virial Ratio | 2.00371271 | |
| Dispersion correction | -0.024760582 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.69890 | 3.23016 | 2.53127 |
| y | -13.38058 | 11.31555 | -2.06503 |
| z | -9.05954 | 6.64378 | -2.41576 |
| μ [Debye] | 10.32720 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.73800957 | Eh |
| Final Single Point Energy | -1782.76277016 | |
| CPCM Dielectric | -0.04195131 | Eh |
| Nuclear Repulsion | 3061.62314599 | Eh |
| Dispersion correction | -0.024760582 | Eh |
Report data
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