GENERAL INFO
| Title: | Benfuracarb_CONF10_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387293 |
| 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 | 1.659158 |
| S1 | N8 | 1.716559 |
| O2 | C12 | 1.337846 |
| O2 | C9 | 1.452216 |
| O3 | C24 | 1.351386 |
| O3 | C16 | 1.372071 |
| O4 | C24 | 1.198756 |
| O5 | C25 | 1.331459 |
| O5 | C27 | 1.428967 |
| O6 | C25 | 1.202662 |
| N7 | C20 | 1.461290 |
| N7 | C19 | 1.468101 |
| N8 | C24 | 1.369013 |
| N8 | C26 | 1.455214 |
| C9 | C10 | 1.548339 |
| C9 | C13 | 1.514662 |
| C9 | C14 | 1.521116 |
| C10 | C11 | 1.499027 |
| C10 | H30 | 1.094849 |
| C10 | H29 | 1.091445 |
| C11 | C12 | 1.384784 |
| C11 | C15 | 1.381197 |
| C12 | C16 | 1.383398 |
| C13 | H32 | 1.090677 |
| C13 | H33 | 1.089456 |
| C13 | H31 | 1.090833 |
| C14 | H34 | 1.090971 |
| C14 | H36 | 1.091021 |
| C14 | H35 | 1.090029 |
| C15 | C17 | 1.391387 |
| C15 | H37 | 1.082483 |
| C16 | C18 | 1.385119 |
| C17 | H38 | 1.081266 |
| C17 | C18 | 1.389052 |
| C18 | H39 | 1.082176 |
| C19 | C22 | 1.525113 |
| C19 | H40 | 1.092392 |
| C19 | C21 | 1.526651 |
| C20 | C23 | 1.518269 |
| C20 | H42 | 1.090968 |
| C20 | H41 | 1.092011 |
| C21 | H45 | 1.091235 |
| C21 | H43 | 1.089563 |
| C21 | H44 | 1.090707 |
| C22 | H48 | 1.089243 |
| C22 | H46 | 1.090589 |
| C22 | H47 | 1.091151 |
| C23 | C25 | 1.505635 |
| C23 | H50 | 1.094200 |
| C23 | H49 | 1.091283 |
| C26 | H52 | 1.086296 |
| C26 | H53 | 1.089174 |
| C26 | H51 | 1.090749 |
| C27 | C28 | 1.513655 |
| C27 | H54 | 1.091628 |
| C27 | H55 | 1.089906 |
| C28 | H56 | 1.089614 |
| C28 | H57 | 1.090842 |
| C28 | H58 | 1.088526 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17978845 | Eh |
| Nuclear Repulsion | 3219.96023109 | Eh |
| Electronic Energy | -4884.14001955 | Eh |
| One Electron Energy | -8682.99511237 | Eh |
| Two Electron Energy | 3798.85509282 | Eh |
| Potential Energy | -3322.16175792 | Eh |
| Kinetic Energy | 1657.98196947 | Eh |
| Virial Ratio | 2.00373817 | |
| Dispersion correction | -0.038067035 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.48303 | 2.64155 | 0.15852 |
| y | -1.12088 | 1.46828 | 0.34740 |
| z | -21.70967 | 20.96209 | -0.74758 |
| μ [Debye] | 2.13373 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.17978845 | Eh |
| Final Single Point Energy | -1664.21785549 | |
| Nuclear Repulsion | 3219.96023109 | Eh |
| Dispersion correction | -0.038067035 | Eh |
Report data
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