GENERAL INFO
| Title: | Benfuracarb_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387259 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H30N2O5S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N7 | 1.657186 |
| S1 | N8 | 1.727189 |
| O2 | C12 | 1.339118 |
| O2 | C9 | 1.463031 |
| O3 | C24 | 1.347371 |
| O3 | C16 | 1.373737 |
| O4 | C24 | 1.207760 |
| O5 | C25 | 1.324409 |
| O5 | C27 | 1.436710 |
| O6 | C25 | 1.208671 |
| N7 | C20 | 1.461936 |
| N7 | C19 | 1.474168 |
| N8 | C24 | 1.358735 |
| N8 | C26 | 1.455466 |
| C9 | C13 | 1.513593 |
| C9 | C14 | 1.518024 |
| C9 | C10 | 1.548429 |
| C10 | H29 | 1.091264 |
| C10 | C11 | 1.497792 |
| C10 | H30 | 1.093750 |
| C11 | C12 | 1.385264 |
| C11 | C15 | 1.382154 |
| C12 | C16 | 1.384269 |
| C13 | H33 | 1.090740 |
| C13 | H32 | 1.090553 |
| C13 | H31 | 1.091488 |
| C14 | H34 | 1.090772 |
| C14 | H36 | 1.091875 |
| C14 | H35 | 1.091203 |
| C15 | H37 | 1.082805 |
| C15 | C17 | 1.393107 |
| C16 | C18 | 1.386082 |
| C17 | C18 | 1.389812 |
| C17 | H38 | 1.081678 |
| C18 | H39 | 1.082966 |
| C19 | C22 | 1.523003 |
| C19 | H40 | 1.091765 |
| C19 | C21 | 1.525553 |
| C20 | C23 | 1.521831 |
| C20 | H42 | 1.090115 |
| C20 | H41 | 1.092328 |
| C21 | H45 | 1.091778 |
| C21 | H43 | 1.090752 |
| C21 | H44 | 1.091073 |
| C22 | H46 | 1.090395 |
| C22 | H47 | 1.091017 |
| C22 | H48 | 1.091500 |
| C23 | C25 | 1.502720 |
| C23 | H50 | 1.094998 |
| C23 | H49 | 1.089542 |
| C26 | H52 | 1.090152 |
| C26 | H53 | 1.086251 |
| C26 | H51 | 1.088152 |
| C27 | C28 | 1.507095 |
| C27 | H55 | 1.092377 |
| C27 | H54 | 1.092145 |
| C28 | H57 | 1.090556 |
| C28 | H56 | 1.090489 |
| C28 | H58 | 1.090214 |
Solvation input
| CPCM Dielectric | -0.03405045Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -1664.20660657 | Eh |
| Nuclear Repulsion | 3229.44046573 | Eh |
| Electronic Energy | -4893.64707230 | Eh |
| One Electron Energy | -8703.42931454 | Eh |
| Two Electron Energy | 3809.78224224 | Eh |
| Potential Energy | -3322.12845872 | Eh |
| Kinetic Energy | 1657.92185214 | Eh |
| Virial Ratio | 2.00379074 | |
| Dispersion correction | -0.038189306 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.80053 | 2.96833 | 0.16780 |
| y | 0.29920 | 0.27934 | 0.57854 |
| z | -19.56609 | 18.52342 | -1.04266 |
| μ [Debye] | 3.06074 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.20660657 | Eh |
| Final Single Point Energy | -1664.24479588 | |
| CPCM Dielectric | -0.03405045 | Eh |
| Nuclear Repulsion | 3229.44046573 | Eh |
| Dispersion correction | -0.038189306 | Eh |
Report data
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