GENERAL INFO
| Title: | Benfuracarb_CONF30_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387283 |
| 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 | 1.659338 |
| S1 | N8 | 1.718056 |
| O2 | C12 | 1.338067 |
| O2 | C9 | 1.452502 |
| O3 | C24 | 1.351436 |
| O3 | C16 | 1.372391 |
| O4 | C24 | 1.198905 |
| O5 | C25 | 1.330803 |
| O5 | C27 | 1.428382 |
| O6 | C25 | 1.202830 |
| N7 | C20 | 1.460596 |
| N7 | C19 | 1.466744 |
| N8 | C24 | 1.368806 |
| N8 | C26 | 1.455142 |
| C9 | C10 | 1.549315 |
| C9 | C13 | 1.515101 |
| C9 | C14 | 1.520440 |
| C10 | C11 | 1.498531 |
| C10 | H29 | 1.091560 |
| C10 | H30 | 1.094851 |
| C11 | C12 | 1.384390 |
| C11 | C15 | 1.380976 |
| C12 | C16 | 1.383384 |
| C13 | H33 | 1.090697 |
| C13 | H31 | 1.089553 |
| C13 | H32 | 1.090742 |
| C14 | H34 | 1.090937 |
| C14 | H36 | 1.091197 |
| C14 | H35 | 1.090138 |
| C15 | C17 | 1.391403 |
| C15 | H37 | 1.082486 |
| C16 | C18 | 1.384853 |
| C17 | H38 | 1.081257 |
| C17 | C18 | 1.389377 |
| C18 | H39 | 1.082130 |
| C19 | C22 | 1.526475 |
| C19 | H40 | 1.095857 |
| C19 | C21 | 1.518972 |
| C20 | H42 | 1.091942 |
| C20 | H41 | 1.092337 |
| C20 | C23 | 1.518441 |
| C21 | H44 | 1.090392 |
| C21 | H43 | 1.089551 |
| C21 | H45 | 1.089586 |
| C22 | H47 | 1.090290 |
| C22 | H46 | 1.089649 |
| C22 | H48 | 1.090900 |
| C23 | C25 | 1.505514 |
| C23 | H50 | 1.094682 |
| C23 | H49 | 1.090327 |
| C26 | H53 | 1.086169 |
| C26 | H51 | 1.089760 |
| C26 | H52 | 1.090297 |
| C27 | C28 | 1.513832 |
| C27 | H54 | 1.091818 |
| C27 | H55 | 1.089744 |
| C28 | H58 | 1.089672 |
| C28 | H56 | 1.090886 |
| C28 | H57 | 1.088248 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17907760 | Eh |
| Nuclear Repulsion | 3215.47080624 | Eh |
| Electronic Energy | -4879.64988384 | Eh |
| One Electron Energy | -8673.96775568 | Eh |
| Two Electron Energy | 3794.31787184 | Eh |
| Potential Energy | -3322.16863648 | Eh |
| Kinetic Energy | 1657.98955888 | Eh |
| Virial Ratio | 2.00373315 | |
| Dispersion correction | -0.037878112 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.22914 | 3.45358 | 0.22444 |
| y | -2.46106 | 2.79664 | 0.33558 |
| z | -19.38800 | 18.70346 | -0.68454 |
| μ [Debye] | 2.02002 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.1790776 | Eh |
| Final Single Point Energy | -1664.21695571 | |
| Nuclear Repulsion | 3215.47080624 | Eh |
| Dispersion correction | -0.037878112 | Eh |
Report data
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