GENERAL INFO
| Title: | Benfuracarb_CONF665_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387262 |
| 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 | 1.655012 |
| S1 | N8 | 1.717275 |
| O2 | C12 | 1.341922 |
| O2 | C9 | 1.452035 |
| O3 | C24 | 1.351113 |
| O3 | C16 | 1.371250 |
| O4 | C24 | 1.199140 |
| O5 | C27 | 1.428396 |
| O5 | C25 | 1.330568 |
| O6 | C25 | 1.201641 |
| N7 | C20 | 1.458844 |
| N7 | C19 | 1.467640 |
| N8 | C24 | 1.367344 |
| N8 | C26 | 1.454797 |
| C9 | C13 | 1.514583 |
| C9 | C10 | 1.547890 |
| C9 | C14 | 1.521454 |
| C10 | H30 | 1.094826 |
| C10 | H29 | 1.091328 |
| C10 | C11 | 1.499388 |
| C11 | C15 | 1.381062 |
| C11 | C12 | 1.384574 |
| C12 | C16 | 1.382972 |
| C13 | H33 | 1.090543 |
| C13 | H32 | 1.090295 |
| C13 | H31 | 1.090449 |
| C14 | H34 | 1.090874 |
| C14 | H36 | 1.089866 |
| C14 | H35 | 1.090879 |
| C15 | H37 | 1.082369 |
| C15 | C17 | 1.391007 |
| C16 | C18 | 1.385158 |
| C17 | H38 | 1.081209 |
| C17 | C18 | 1.388468 |
| C18 | H39 | 1.082129 |
| C19 | C21 | 1.526632 |
| C19 | H40 | 1.092401 |
| C19 | C22 | 1.523733 |
| C20 | H42 | 1.090348 |
| C20 | H41 | 1.093680 |
| C20 | C23 | 1.517898 |
| C21 | H43 | 1.091382 |
| C21 | H44 | 1.090115 |
| C21 | H45 | 1.090658 |
| C22 | H48 | 1.090124 |
| C22 | H46 | 1.088417 |
| C22 | H47 | 1.090886 |
| C23 | H50 | 1.088386 |
| C23 | H49 | 1.094572 |
| C23 | C25 | 1.508514 |
| C26 | H51 | 1.086298 |
| C26 | H52 | 1.089236 |
| C26 | H53 | 1.090950 |
| C27 | H54 | 1.092779 |
| C27 | C28 | 1.510240 |
| C27 | H55 | 1.092524 |
| C28 | H58 | 1.089596 |
| C28 | H57 | 1.089908 |
| C28 | H56 | 1.089482 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17988222 | Eh |
| Nuclear Repulsion | 3098.95397683 | Eh |
| Electronic Energy | -4763.13385905 | Eh |
| One Electron Energy | -8440.82214096 | Eh |
| Two Electron Energy | 3677.68828191 | Eh |
| Potential Energy | -3322.17777454 | Eh |
| Kinetic Energy | 1657.99789233 | Eh |
| Virial Ratio | 2.00372859 | |
| Dispersion correction | -0.033421381 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.15223 | 8.49460 | 0.34237 |
| y | 3.05965 | -3.26502 | -0.20537 |
| z | -17.37546 | 16.79225 | -0.58321 |
| μ [Debye] | 1.79648 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.17988222 | Eh |
| Final Single Point Energy | -1664.2133036 | |
| Nuclear Repulsion | 3098.95397683 | Eh |
| Dispersion correction | -0.033421381 | Eh |
Report data
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