GENERAL INFO
| Title: | Benfuracarb_CONF20_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387286 |
| 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 | 1.647428 |
| S1 | N8 | 1.721809 |
| O2 | C12 | 1.340012 |
| O2 | C9 | 1.453262 |
| O3 | C24 | 1.352002 |
| O3 | C16 | 1.371128 |
| O4 | C24 | 1.198936 |
| O5 | C25 | 1.327396 |
| O5 | C27 | 1.429862 |
| O6 | C25 | 1.202935 |
| N7 | C20 | 1.454044 |
| N7 | C19 | 1.463464 |
| N8 | C26 | 1.454994 |
| N8 | C24 | 1.367967 |
| C9 | C14 | 1.521878 |
| C9 | C13 | 1.513679 |
| C9 | C10 | 1.545287 |
| C10 | C11 | 1.499766 |
| C10 | H29 | 1.091109 |
| C10 | H30 | 1.094684 |
| C11 | C12 | 1.385913 |
| C11 | C15 | 1.381321 |
| C12 | C16 | 1.383744 |
| C13 | H32 | 1.090588 |
| C13 | H33 | 1.088979 |
| C13 | H31 | 1.090772 |
| C14 | H34 | 1.091062 |
| C14 | H35 | 1.091019 |
| C14 | H36 | 1.089770 |
| C15 | H37 | 1.082508 |
| C15 | C17 | 1.392068 |
| C16 | C18 | 1.385690 |
| C17 | H38 | 1.081347 |
| C17 | C18 | 1.389088 |
| C18 | H39 | 1.082258 |
| C19 | C21 | 1.522393 |
| C19 | H40 | 1.095378 |
| C19 | C22 | 1.525334 |
| C20 | H42 | 1.086208 |
| C20 | H41 | 1.095375 |
| C20 | C23 | 1.529342 |
| C21 | H44 | 1.090448 |
| C21 | H45 | 1.089680 |
| C21 | H43 | 1.090472 |
| C22 | H48 | 1.089337 |
| C22 | H47 | 1.090097 |
| C22 | H46 | 1.090920 |
| C23 | C25 | 1.510111 |
| C23 | H50 | 1.091941 |
| C23 | H49 | 1.092220 |
| C26 | H53 | 1.086442 |
| C26 | H51 | 1.090042 |
| C26 | H52 | 1.090824 |
| C27 | H55 | 1.092221 |
| C27 | C28 | 1.509611 |
| C27 | H54 | 1.092499 |
| C28 | H56 | 1.089928 |
| C28 | H57 | 1.089239 |
| C28 | H58 | 1.089890 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17643367 | Eh |
| Nuclear Repulsion | 3249.59231277 | Eh |
| Electronic Energy | -4913.76874644 | Eh |
| One Electron Energy | -8742.01696339 | Eh |
| Two Electron Energy | 3828.24821695 | Eh |
| Potential Energy | -3322.16230293 | Eh |
| Kinetic Energy | 1657.98586926 | Eh |
| Virial Ratio | 2.00373379 | |
| Dispersion correction | -0.039624605 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.64277 | 4.66618 | 0.02341 |
| y | 2.19341 | -1.67548 | 0.51793 |
| z | -15.08639 | 14.67072 | -0.41568 |
| μ [Debye] | 1.68907 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.17643367 | Eh |
| Final Single Point Energy | -1664.21605828 | |
| Nuclear Repulsion | 3249.59231277 | Eh |
| Dispersion correction | -0.039624605 | Eh |
Report data
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