GENERAL INFO
| Title: | Benfuracarb_CONF322_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387196 |
| 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 | 1.656153 |
| S1 | N8 | 1.726402 |
| O2 | C12 | 1.340642 |
| O2 | C9 | 1.466006 |
| O3 | C16 | 1.378875 |
| O3 | C24 | 1.344842 |
| O4 | C24 | 1.210806 |
| O5 | C27 | 1.439014 |
| O5 | C25 | 1.323827 |
| O6 | C25 | 1.210877 |
| N7 | C19 | 1.473270 |
| N7 | C20 | 1.460814 |
| N8 | C24 | 1.356451 |
| N8 | C26 | 1.458538 |
| C9 | C13 | 1.513596 |
| C9 | C10 | 1.548522 |
| C9 | C14 | 1.516692 |
| C10 | H30 | 1.092851 |
| C10 | H29 | 1.091044 |
| C10 | C11 | 1.497878 |
| C11 | C15 | 1.382503 |
| C11 | C12 | 1.384867 |
| C12 | C16 | 1.384383 |
| C13 | H33 | 1.090742 |
| C13 | H32 | 1.090084 |
| C13 | H31 | 1.091392 |
| C14 | H36 | 1.091653 |
| C14 | H35 | 1.090902 |
| C14 | H34 | 1.090279 |
| C15 | H37 | 1.082394 |
| C15 | C17 | 1.393132 |
| C16 | C18 | 1.385769 |
| C17 | H38 | 1.081386 |
| C17 | C18 | 1.389791 |
| C18 | H39 | 1.082660 |
| C19 | C22 | 1.522886 |
| C19 | H40 | 1.091832 |
| C19 | C21 | 1.525522 |
| C20 | H41 | 1.091558 |
| C20 | H42 | 1.090052 |
| C20 | C23 | 1.521769 |
| C21 | H45 | 1.091739 |
| C21 | H44 | 1.090483 |
| C21 | H43 | 1.090609 |
| C22 | H48 | 1.090324 |
| C22 | H46 | 1.090689 |
| C22 | H47 | 1.091112 |
| C23 | H49 | 1.092371 |
| C23 | H50 | 1.088240 |
| C23 | C25 | 1.503293 |
| C26 | H51 | 1.090035 |
| C26 | H52 | 1.085510 |
| C26 | H53 | 1.088523 |
| C27 | H54 | 1.088443 |
| C27 | H55 | 1.090457 |
| C27 | C28 | 1.511022 |
| C28 | H57 | 1.090264 |
| C28 | H58 | 1.090192 |
| C28 | H56 | 1.089797 |
Solvation input
| CPCM Dielectric | -0.04423646Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.19510449 | Eh |
| Nuclear Repulsion | 3138.26263172 | Eh |
| Electronic Energy | -4802.45773621 | Eh |
| One Electron Energy | -8520.73128748 | Eh |
| Two Electron Energy | 3718.27355127 | Eh |
| Potential Energy | -3322.12117228 | Eh |
| Kinetic Energy | 1657.92606778 | Eh |
| Virial Ratio | 2.00378125 | |
| Dispersion correction | -0.035517984 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.85615 | 13.97455 | 0.11840 |
| y | 2.56771 | -2.82851 | -0.26080 |
| z | -19.54071 | 18.50270 | -1.03801 |
| μ [Debye] | 2.73700 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.19510449 | Eh |
| Final Single Point Energy | -1664.23062248 | |
| CPCM Dielectric | -0.04423646 | Eh |
| Nuclear Repulsion | 3138.26263172 | Eh |
| Dispersion correction | -0.035517984 | Eh |
Report data
This HTML file
