GENERAL INFO
| Title: | Benfuracarb_CONF467_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387271 |
| 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 | 1.654679 |
| S1 | N8 | 1.717337 |
| O2 | C12 | 1.342301 |
| O2 | C9 | 1.452108 |
| O3 | C24 | 1.351823 |
| O3 | C16 | 1.370912 |
| O4 | C24 | 1.199148 |
| O5 | C27 | 1.428348 |
| O5 | C25 | 1.331661 |
| O6 | C25 | 1.201697 |
| N7 | C20 | 1.458229 |
| N7 | C19 | 1.467619 |
| N8 | C24 | 1.367396 |
| N8 | C26 | 1.454945 |
| C9 | C13 | 1.514663 |
| C9 | C10 | 1.547499 |
| C9 | C14 | 1.521419 |
| C10 | H30 | 1.094859 |
| C10 | H29 | 1.091348 |
| C10 | C11 | 1.499235 |
| C11 | C12 | 1.384520 |
| C11 | C15 | 1.381160 |
| C12 | C16 | 1.383012 |
| C13 | H32 | 1.090332 |
| C13 | H33 | 1.090552 |
| C13 | H31 | 1.090411 |
| C14 | H35 | 1.089879 |
| C14 | H34 | 1.090869 |
| C14 | H36 | 1.090842 |
| C15 | H37 | 1.082379 |
| C15 | C17 | 1.390875 |
| C16 | C18 | 1.385276 |
| C17 | H38 | 1.081242 |
| C17 | C18 | 1.388528 |
| C18 | H39 | 1.082103 |
| C19 | C21 | 1.526296 |
| C19 | H40 | 1.092381 |
| C19 | C22 | 1.523578 |
| C20 | C23 | 1.517446 |
| C20 | H42 | 1.090350 |
| C20 | H41 | 1.094072 |
| C21 | H45 | 1.091420 |
| C21 | H43 | 1.090028 |
| C21 | H44 | 1.090612 |
| C22 | H47 | 1.090151 |
| C22 | H48 | 1.088374 |
| C22 | H46 | 1.090902 |
| C23 | H49 | 1.094836 |
| C23 | H50 | 1.088443 |
| C23 | C25 | 1.508449 |
| C26 | H52 | 1.086246 |
| C26 | H53 | 1.089404 |
| C26 | H51 | 1.090704 |
| C27 | H55 | 1.089701 |
| C27 | C28 | 1.514365 |
| C27 | H54 | 1.091335 |
| C28 | H57 | 1.090588 |
| C28 | H56 | 1.089911 |
| C28 | H58 | 1.088548 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17931627 | Eh |
| Nuclear Repulsion | 3098.65574858 | Eh |
| Electronic Energy | -4762.83506485 | Eh |
| One Electron Energy | -8440.27024788 | Eh |
| Two Electron Energy | 3677.43518303 | Eh |
| Potential Energy | -3322.17727103 | Eh |
| Kinetic Energy | 1657.99795476 | Eh |
| Virial Ratio | 2.00372821 | |
| Dispersion correction | -0.033600652 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.01339 | 6.43625 | 0.42286 |
| y | 4.16991 | -4.30735 | -0.13743 |
| z | -21.47786 | 20.78749 | -0.69037 |
| μ [Debye] | 2.08722 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.17931627 | Eh |
| Final Single Point Energy | -1664.21291692 | |
| Nuclear Repulsion | 3098.65574858 | Eh |
| Dispersion correction | -0.033600652 | Eh |
Report data
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