GENERAL INFO
| Title: | Benfuracarb_CONF459_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387272 |
| 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 | 1.654362 |
| S1 | N8 | 1.717625 |
| O2 | C12 | 1.342089 |
| O2 | C9 | 1.452010 |
| O3 | C24 | 1.352041 |
| O3 | C16 | 1.371118 |
| O4 | C24 | 1.199119 |
| O5 | C27 | 1.428925 |
| O5 | C25 | 1.331223 |
| O6 | C25 | 1.201793 |
| N7 | C20 | 1.458628 |
| N7 | C19 | 1.467335 |
| N8 | C24 | 1.366652 |
| N8 | C26 | 1.454987 |
| C9 | C13 | 1.514642 |
| C9 | C10 | 1.548055 |
| C9 | C14 | 1.521485 |
| C10 | H30 | 1.094833 |
| C10 | H29 | 1.091384 |
| C10 | C11 | 1.499536 |
| C11 | C15 | 1.381274 |
| C11 | C12 | 1.384412 |
| C12 | C16 | 1.383490 |
| C13 | H33 | 1.090515 |
| C13 | H32 | 1.090368 |
| C13 | H31 | 1.090521 |
| C14 | H35 | 1.090831 |
| C14 | H34 | 1.089858 |
| C14 | H36 | 1.090906 |
| C15 | H37 | 1.082402 |
| C15 | C17 | 1.390912 |
| C16 | C18 | 1.385052 |
| C17 | H38 | 1.081229 |
| C17 | C18 | 1.388768 |
| C18 | H39 | 1.082109 |
| C19 | C21 | 1.527122 |
| C19 | C22 | 1.523578 |
| C19 | H40 | 1.092420 |
| C20 | H41 | 1.093388 |
| C20 | H42 | 1.090379 |
| C20 | C23 | 1.518295 |
| C21 | H43 | 1.091425 |
| C21 | H44 | 1.090245 |
| C21 | H45 | 1.090617 |
| C22 | H47 | 1.088328 |
| C22 | H48 | 1.090862 |
| C22 | H46 | 1.090182 |
| C23 | H50 | 1.088548 |
| C23 | H49 | 1.094617 |
| C23 | C25 | 1.508941 |
| C26 | H51 | 1.086223 |
| C26 | H52 | 1.089087 |
| C26 | H53 | 1.090993 |
| C27 | H55 | 1.089643 |
| C27 | C28 | 1.514445 |
| C27 | H54 | 1.091381 |
| C28 | H57 | 1.089935 |
| C28 | H56 | 1.088387 |
| C28 | H58 | 1.090609 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17898532 | Eh |
| Nuclear Repulsion | 3105.16847424 | Eh |
| Electronic Energy | -4769.34745955 | Eh |
| One Electron Energy | -8453.28519253 | Eh |
| Two Electron Energy | 3683.93773298 | Eh |
| Potential Energy | -3322.17433466 | Eh |
| Kinetic Energy | 1657.99534934 | Eh |
| Virial Ratio | 2.00372959 | |
| Dispersion correction | -0.033953932 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.68094 | 7.03774 | 0.35681 |
| y | 3.95773 | -4.11491 | -0.15718 |
| z | -21.16878 | 20.47014 | -0.69864 |
| μ [Debye] | 2.03362 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.17898532 | Eh |
| Final Single Point Energy | -1664.21293925 | |
| Nuclear Repulsion | 3105.16847424 | Eh |
| Dispersion correction | -0.033953932 | Eh |
Report data
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