GENERAL INFO
| Title: | Benfuracarb_CONF142_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387291 |
| 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 | 1.656324 |
| S1 | N8 | 1.718887 |
| O2 | C12 | 1.340333 |
| O2 | C9 | 1.450099 |
| O3 | C24 | 1.351831 |
| O3 | C16 | 1.372558 |
| O4 | C24 | 1.199438 |
| O5 | C27 | 1.427085 |
| O5 | C25 | 1.334054 |
| O6 | C25 | 1.200538 |
| N7 | C20 | 1.461272 |
| N7 | C19 | 1.466115 |
| N8 | C24 | 1.367278 |
| N8 | C26 | 1.454969 |
| C9 | C10 | 1.549324 |
| C9 | C13 | 1.515338 |
| C9 | C14 | 1.521117 |
| C10 | C11 | 1.498967 |
| C10 | H30 | 1.095177 |
| C10 | H29 | 1.091473 |
| C11 | C12 | 1.383858 |
| C11 | C15 | 1.381860 |
| C12 | C16 | 1.382972 |
| C13 | H32 | 1.090388 |
| C13 | H33 | 1.090590 |
| C13 | H31 | 1.090653 |
| C14 | H34 | 1.090923 |
| C14 | H36 | 1.090857 |
| C14 | H35 | 1.090075 |
| C15 | C17 | 1.390911 |
| C15 | H37 | 1.082435 |
| C16 | C18 | 1.384023 |
| C17 | H38 | 1.081189 |
| C17 | C18 | 1.390079 |
| C18 | H39 | 1.082206 |
| C19 | H40 | 1.096060 |
| C19 | C21 | 1.518823 |
| C19 | C22 | 1.526716 |
| C20 | H42 | 1.093820 |
| C20 | H41 | 1.090684 |
| C20 | C23 | 1.524000 |
| C21 | H45 | 1.089447 |
| C21 | H44 | 1.090364 |
| C21 | H43 | 1.089492 |
| C22 | H48 | 1.090857 |
| C22 | H46 | 1.089766 |
| C22 | H47 | 1.090453 |
| C23 | C25 | 1.506032 |
| C23 | H50 | 1.089539 |
| C23 | H49 | 1.093548 |
| C26 | H51 | 1.086169 |
| C26 | H52 | 1.089342 |
| C26 | H53 | 1.090714 |
| C27 | H55 | 1.091856 |
| C27 | H54 | 1.090325 |
| C27 | C28 | 1.512928 |
| C28 | H57 | 1.090890 |
| C28 | H56 | 1.088580 |
| C28 | H58 | 1.089647 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17579831 | Eh |
| Nuclear Repulsion | 3231.94922703 | Eh |
| Electronic Energy | -4896.12502533 | Eh |
| One Electron Energy | -8706.33477479 | Eh |
| Two Electron Energy | 3810.20974946 | Eh |
| Potential Energy | -3322.17040230 | Eh |
| Kinetic Energy | 1657.99460400 | Eh |
| Virial Ratio | 2.00372811 | |
| Dispersion correction | -0.038693887 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.97194 | 3.02954 | 0.05761 |
| y | -5.63269 | 4.77294 | -0.85975 |
| z | -20.59226 | 19.41664 | -1.17562 |
| μ [Debye] | 3.70489 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.17579831 | Eh |
| Final Single Point Energy | -1664.21449219 | |
| Nuclear Repulsion | 3231.94922703 | Eh |
| Dispersion correction | -0.038693887 | Eh |
Report data
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