GENERAL INFO
| Title: | Benfuracarb_CONF27_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387284 |
| 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 | 1.658851 |
| S1 | N8 | 1.717975 |
| O2 | C12 | 1.338005 |
| O2 | C9 | 1.452441 |
| O3 | C24 | 1.351290 |
| O3 | C16 | 1.372502 |
| O4 | C24 | 1.198934 |
| O5 | C25 | 1.330887 |
| O5 | C27 | 1.428545 |
| O6 | C25 | 1.202814 |
| N7 | C20 | 1.460781 |
| N7 | C19 | 1.466874 |
| N8 | C24 | 1.368725 |
| N8 | C26 | 1.454924 |
| C9 | C10 | 1.549247 |
| C9 | C13 | 1.515075 |
| C9 | C14 | 1.520427 |
| C10 | C11 | 1.498535 |
| C10 | H29 | 1.091553 |
| C10 | H30 | 1.094853 |
| C11 | C12 | 1.384349 |
| C11 | C15 | 1.380984 |
| C12 | C16 | 1.383327 |
| C13 | H33 | 1.090698 |
| C13 | H31 | 1.089508 |
| C13 | H32 | 1.090759 |
| C14 | H35 | 1.090924 |
| C14 | H34 | 1.091155 |
| C14 | H36 | 1.090152 |
| C15 | C17 | 1.391389 |
| C15 | H37 | 1.082481 |
| C16 | C18 | 1.384810 |
| C17 | H38 | 1.081265 |
| C17 | C18 | 1.389344 |
| C18 | H39 | 1.082130 |
| C19 | C22 | 1.526595 |
| C19 | H40 | 1.095901 |
| C19 | C21 | 1.518885 |
| C20 | H42 | 1.091988 |
| C20 | H41 | 1.092161 |
| C20 | C23 | 1.518430 |
| C21 | H44 | 1.090364 |
| C21 | H43 | 1.089533 |
| C21 | H45 | 1.089570 |
| C22 | H47 | 1.090286 |
| C22 | H46 | 1.089629 |
| C22 | H48 | 1.090897 |
| C23 | C25 | 1.505354 |
| C23 | H50 | 1.094664 |
| C23 | H49 | 1.090265 |
| C26 | H53 | 1.086176 |
| C26 | H51 | 1.089637 |
| C26 | H52 | 1.090353 |
| C27 | C28 | 1.513832 |
| C27 | H54 | 1.091791 |
| C27 | H55 | 1.089762 |
| C28 | H57 | 1.089672 |
| C28 | H58 | 1.090881 |
| C28 | H56 | 1.088268 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17901678 | Eh |
| Nuclear Repulsion | 3218.06188821 | Eh |
| Electronic Energy | -4882.24090499 | Eh |
| One Electron Energy | -8679.15134737 | Eh |
| Two Electron Energy | 3796.91044239 | Eh |
| Potential Energy | -3322.17178336 | Eh |
| Kinetic Energy | 1657.99276659 | Eh |
| Virial Ratio | 2.00373117 | |
| Dispersion correction | -0.037988760 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.29277 | 3.51227 | 0.21950 |
| y | -2.39763 | 2.73548 | 0.33786 |
| z | -19.43051 | 18.74511 | -0.68540 |
| μ [Debye] | 2.02085 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.17901678 | Eh |
| Final Single Point Energy | -1664.21700554 | |
| Nuclear Repulsion | 3218.06188821 | Eh |
| Dispersion correction | -0.037988760 | Eh |
Report data
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