GENERAL INFO
| Title: | Benfuracarb_CONF324_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387194 |
| 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 | 1.654761 |
| S1 | N8 | 1.727211 |
| O2 | C12 | 1.340566 |
| O2 | C9 | 1.465201 |
| O3 | C16 | 1.378505 |
| O3 | C24 | 1.345508 |
| O4 | C24 | 1.210844 |
| O5 | C27 | 1.438770 |
| O5 | C25 | 1.323958 |
| O6 | C25 | 1.210865 |
| N7 | C19 | 1.472854 |
| N7 | C20 | 1.460787 |
| N8 | C24 | 1.355901 |
| N8 | C26 | 1.458575 |
| C9 | C10 | 1.548885 |
| C9 | C13 | 1.513715 |
| C9 | C14 | 1.516914 |
| C10 | H30 | 1.092839 |
| C10 | H29 | 1.091076 |
| C10 | C11 | 1.497900 |
| C11 | C12 | 1.384692 |
| C11 | C15 | 1.382594 |
| C12 | C16 | 1.384236 |
| C13 | H33 | 1.090735 |
| C13 | H32 | 1.090090 |
| C13 | H31 | 1.091406 |
| C14 | H36 | 1.091611 |
| C14 | H35 | 1.090918 |
| C14 | H34 | 1.090284 |
| C15 | C17 | 1.393188 |
| C15 | H37 | 1.082394 |
| C16 | C18 | 1.385730 |
| C17 | H38 | 1.081368 |
| C17 | C18 | 1.389894 |
| C18 | H39 | 1.082654 |
| C19 | C22 | 1.522833 |
| C19 | H40 | 1.091844 |
| C19 | C21 | 1.525440 |
| C20 | H41 | 1.091519 |
| C20 | H42 | 1.090027 |
| C20 | C23 | 1.522645 |
| C21 | H45 | 1.091779 |
| C21 | H44 | 1.090490 |
| C21 | H43 | 1.090704 |
| C22 | H46 | 1.090341 |
| C22 | H47 | 1.090659 |
| C22 | H48 | 1.091091 |
| C23 | H49 | 1.092186 |
| C23 | H50 | 1.088143 |
| C23 | C25 | 1.502940 |
| C26 | H52 | 1.090412 |
| C26 | H53 | 1.085835 |
| C26 | H51 | 1.088613 |
| C27 | H54 | 1.088407 |
| C27 | H55 | 1.090469 |
| C27 | C28 | 1.511330 |
| C28 | H56 | 1.090324 |
| C28 | H57 | 1.090241 |
| C28 | H58 | 1.089816 |
Solvation input
| CPCM Dielectric | -0.04416959Eh |
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 | -1664.19474275 | Eh |
| Nuclear Repulsion | 3145.82941096 | Eh |
| Electronic Energy | -4810.02415371 | Eh |
| One Electron Energy | -8535.86244177 | Eh |
| Two Electron Energy | 3725.83828806 | Eh |
| Potential Energy | -3322.12432318 | Eh |
| Kinetic Energy | 1657.92958043 | Eh |
| Virial Ratio | 2.00377891 | |
| Dispersion correction | -0.035810616 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.39397 | 14.44278 | 0.04881 |
| y | 1.96771 | -2.28712 | -0.31941 |
| z | -19.21377 | 18.17136 | -1.04241 |
| μ [Debye] | 2.77396 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.19474275 | Eh |
| Final Single Point Energy | -1664.23055337 | |
| CPCM Dielectric | -0.04416959 | Eh |
| Nuclear Repulsion | 3145.82941096 | Eh |
| Dispersion correction | -0.035810616 | Eh |
Report data
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