GENERAL INFO
| Title: | cyclosulfamuron_CONF57_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428150 |
| 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 | 1.675104 |
| S1 | N8 | 1.638170 |
| S1 | O3 | 1.444115 |
| S1 | O4 | 1.441873 |
| O2 | C16 | 1.221531 |
| O5 | C23 | 1.211725 |
| O6 | C28 | 1.424675 |
| O6 | C25 | 1.320247 |
| O7 | C29 | 1.425297 |
| O7 | C26 | 1.319524 |
| N8 | C18 | 1.413700 |
| N8 | H37 | 1.018490 |
| N9 | C23 | 1.368229 |
| N9 | H48 | 1.028334 |
| N10 | C24 | 1.378270 |
| N10 | C23 | 1.376103 |
| N10 | H40 | 1.011642 |
| N11 | C25 | 1.324940 |
| N11 | C24 | 1.319957 |
| N12 | C26 | 1.329624 |
| N12 | C24 | 1.322082 |
| C13 | C14 | 1.515832 |
| C13 | C15 | 1.508724 |
| C13 | C16 | 1.476965 |
| C13 | H30 | 1.080627 |
| C14 | C15 | 1.477237 |
| C14 | H31 | 1.082638 |
| C14 | H32 | 1.081886 |
| C15 | H34 | 1.082337 |
| C15 | H33 | 1.081815 |
| C16 | C17 | 1.485927 |
| C17 | C18 | 1.404151 |
| C17 | C19 | 1.393432 |
| C18 | C20 | 1.387727 |
| C19 | C21 | 1.384581 |
| C19 | H35 | 1.081776 |
| C20 | C22 | 1.385909 |
| C20 | H36 | 1.080707 |
| C21 | C22 | 1.385952 |
| C21 | H38 | 1.081550 |
| C22 | H39 | 1.081919 |
| C25 | C27 | 1.390179 |
| C26 | C27 | 1.384861 |
| C27 | H41 | 1.080266 |
| C28 | H42 | 1.090250 |
| C28 | H43 | 1.090119 |
| C28 | H44 | 1.086993 |
| C29 | H47 | 1.090738 |
| C29 | H46 | 1.090494 |
| C29 | H45 | 1.086862 |
Solvation input
| CPCM Dielectric | -0.03891094Eh |
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 | -1782.73406282 | Eh |
| Nuclear Repulsion | 3108.55477889 | Eh |
| Electronic Energy | -4891.28884171 | Eh |
| One Electron Energy | -8623.09732541 | Eh |
| Two Electron Energy | 3731.80848370 | Eh |
| Potential Energy | -3558.89017966 | Eh |
| Kinetic Energy | 1776.15611684 | Eh |
| Virial Ratio | 2.00370347 | |
| Dispersion correction | -0.026282074 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.02918 | -2.40138 | 1.62780 |
| y | -13.39316 | 11.47812 | -1.91504 |
| z | -7.61281 | 6.17313 | -1.43967 |
| μ [Debye] | 7.36236 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.73406282 | Eh |
| Final Single Point Energy | -1782.7603449 | |
| CPCM Dielectric | -0.03891094 | Eh |
| Nuclear Repulsion | 3108.55477889 | Eh |
| Dispersion correction | -0.026282074 | Eh |
Report data
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