GENERAL INFO
| Title: | Benfuracarb_CONF76_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387260 |
| 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 | 1.657236 |
| S1 | N8 | 1.715759 |
| O2 | C12 | 1.340469 |
| O2 | C9 | 1.450142 |
| O3 | C24 | 1.351506 |
| O3 | C16 | 1.372704 |
| O4 | C24 | 1.199493 |
| O5 | C27 | 1.426709 |
| O5 | C25 | 1.333740 |
| O6 | C25 | 1.200910 |
| N7 | C20 | 1.461520 |
| N7 | C19 | 1.466909 |
| N8 | C24 | 1.368110 |
| N8 | C26 | 1.455424 |
| C9 | C10 | 1.548955 |
| C9 | C13 | 1.515251 |
| C9 | C14 | 1.521409 |
| C10 | C11 | 1.499001 |
| C10 | H30 | 1.095259 |
| C10 | H29 | 1.091461 |
| C11 | C12 | 1.384258 |
| C11 | C15 | 1.381679 |
| C12 | C16 | 1.383125 |
| C13 | H31 | 1.090479 |
| C13 | H32 | 1.090573 |
| C13 | H33 | 1.090561 |
| C14 | H34 | 1.091089 |
| C14 | H36 | 1.090940 |
| C14 | H35 | 1.090098 |
| C15 | C17 | 1.390797 |
| C15 | H37 | 1.082386 |
| C16 | C18 | 1.384186 |
| C17 | H38 | 1.081127 |
| C17 | C18 | 1.389912 |
| C18 | H39 | 1.082202 |
| C19 | H40 | 1.092431 |
| C19 | C22 | 1.525137 |
| C19 | C21 | 1.527395 |
| C20 | C23 | 1.524875 |
| C20 | H42 | 1.092085 |
| C20 | H41 | 1.090860 |
| C21 | H45 | 1.089747 |
| C21 | H43 | 1.090724 |
| C21 | H44 | 1.091254 |
| C22 | H47 | 1.089189 |
| C22 | H48 | 1.090610 |
| C22 | H46 | 1.091217 |
| C23 | C25 | 1.506555 |
| C23 | H49 | 1.094148 |
| C23 | H50 | 1.089543 |
| C26 | H51 | 1.086574 |
| C26 | H52 | 1.089266 |
| C26 | H53 | 1.091316 |
| C27 | H55 | 1.091650 |
| C27 | H54 | 1.090125 |
| C27 | C28 | 1.512957 |
| C28 | H57 | 1.090844 |
| C28 | H56 | 1.088985 |
| C28 | H58 | 1.089658 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17651164 | Eh |
| Nuclear Repulsion | 3228.18081902 | Eh |
| Electronic Energy | -4892.35733066 | Eh |
| One Electron Energy | -8698.78489251 | Eh |
| Two Electron Energy | 3806.42756185 | Eh |
| Potential Energy | -3322.15799614 | Eh |
| Kinetic Energy | 1657.98148451 | Eh |
| Virial Ratio | 2.00373649 | |
| Dispersion correction | -0.038600226 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.44806 | 2.46179 | 0.01373 |
| y | -4.28449 | 3.35393 | -0.93056 |
| z | -22.47939 | 21.40330 | -1.07609 |
| μ [Debye] | 3.61624 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.17651164 | Eh |
| Final Single Point Energy | -1664.21511187 | |
| Nuclear Repulsion | 3228.18081902 | Eh |
| Dispersion correction | -0.038600226 | Eh |
Report data
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