GENERAL INFO
| Title: | Benfuracarb_CONF321_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387279 |
| 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 | 1.657036 |
| S1 | N8 | 1.716991 |
| O2 | C9 | 1.451335 |
| O2 | C12 | 1.342984 |
| O3 | C16 | 1.372030 |
| O3 | C24 | 1.352592 |
| O4 | C24 | 1.199426 |
| O5 | C27 | 1.428040 |
| O5 | C25 | 1.330894 |
| O6 | C25 | 1.202133 |
| N7 | C19 | 1.466758 |
| N7 | C20 | 1.459135 |
| N8 | C24 | 1.366627 |
| N8 | C26 | 1.455299 |
| C9 | C10 | 1.547940 |
| C9 | C13 | 1.514161 |
| C9 | C14 | 1.521422 |
| C10 | H30 | 1.094816 |
| C10 | H29 | 1.091247 |
| C10 | C11 | 1.499567 |
| C11 | C15 | 1.381244 |
| C11 | C12 | 1.384217 |
| C12 | C16 | 1.382489 |
| C13 | H32 | 1.090478 |
| C13 | H31 | 1.090348 |
| C13 | H33 | 1.090675 |
| C14 | H34 | 1.090884 |
| C14 | H35 | 1.089995 |
| C14 | H36 | 1.090779 |
| C15 | H37 | 1.082361 |
| C15 | C17 | 1.391531 |
| C16 | C18 | 1.384885 |
| C17 | H38 | 1.081207 |
| C17 | C18 | 1.389209 |
| C18 | H39 | 1.082164 |
| C19 | C22 | 1.524109 |
| C19 | H40 | 1.092412 |
| C19 | C21 | 1.527434 |
| C20 | H41 | 1.092470 |
| C20 | H42 | 1.090749 |
| C20 | C23 | 1.522694 |
| C21 | H44 | 1.091510 |
| C21 | H43 | 1.090630 |
| C21 | H45 | 1.090230 |
| C22 | H46 | 1.088798 |
| C22 | H47 | 1.090761 |
| C22 | H48 | 1.090415 |
| C23 | H49 | 1.092430 |
| C23 | H50 | 1.088287 |
| C23 | C25 | 1.507748 |
| C26 | H52 | 1.091413 |
| C26 | H53 | 1.086533 |
| C26 | H51 | 1.088885 |
| C27 | H54 | 1.089697 |
| C27 | H55 | 1.091469 |
| C27 | C28 | 1.514663 |
| C28 | H57 | 1.090636 |
| C28 | H58 | 1.089994 |
| C28 | H56 | 1.088602 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17781602 | Eh |
| Nuclear Repulsion | 3144.74846615 | Eh |
| Electronic Energy | -4808.92628217 | Eh |
| One Electron Energy | -8532.29504158 | Eh |
| Two Electron Energy | 3723.36875941 | Eh |
| Potential Energy | -3322.17428729 | Eh |
| Kinetic Energy | 1657.99647127 | Eh |
| Virial Ratio | 2.00372820 | |
| Dispersion correction | -0.035767032 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.80360 | 14.71369 | -0.08991 |
| y | 1.77538 | -2.18739 | -0.41201 |
| z | -18.58386 | 18.04837 | -0.53549 |
| μ [Debye] | 1.73250 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.17781602 | Eh |
| Final Single Point Energy | -1664.21358305 | |
| Nuclear Repulsion | 3144.74846615 | Eh |
| Dispersion correction | -0.035767032 | Eh |
Report data
This HTML file
