GENERAL INFO
| Title: | Benfuracarb_CONF11_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387292 |
| 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 | 1.660208 |
| S1 | N8 | 1.716620 |
| O2 | C12 | 1.337475 |
| O2 | C9 | 1.452143 |
| O3 | C24 | 1.351629 |
| O3 | C16 | 1.370913 |
| O4 | C24 | 1.198503 |
| O5 | C25 | 1.328568 |
| O5 | C27 | 1.429165 |
| O6 | C25 | 1.203495 |
| N7 | C19 | 1.468222 |
| N7 | C20 | 1.460803 |
| N8 | C24 | 1.369670 |
| N8 | C26 | 1.455127 |
| C9 | C10 | 1.548287 |
| C9 | C13 | 1.514558 |
| C9 | C14 | 1.520740 |
| C10 | C11 | 1.498913 |
| C10 | H29 | 1.091400 |
| C10 | H30 | 1.094552 |
| C11 | C15 | 1.381451 |
| C11 | C12 | 1.384872 |
| C12 | C16 | 1.383354 |
| C13 | H31 | 1.089478 |
| C13 | H33 | 1.090634 |
| C13 | H32 | 1.090890 |
| C14 | H34 | 1.090996 |
| C14 | H36 | 1.091033 |
| C14 | H35 | 1.089954 |
| C15 | H37 | 1.082554 |
| C15 | C17 | 1.391865 |
| C16 | C18 | 1.384888 |
| C17 | C18 | 1.389307 |
| C17 | H38 | 1.081363 |
| C18 | H39 | 1.082133 |
| C19 | H40 | 1.092295 |
| C19 | C22 | 1.524797 |
| C19 | C21 | 1.526816 |
| C20 | H42 | 1.090496 |
| C20 | H41 | 1.092225 |
| C20 | C23 | 1.522128 |
| C21 | H45 | 1.091143 |
| C21 | H44 | 1.090648 |
| C21 | H43 | 1.089665 |
| C22 | H47 | 1.091111 |
| C22 | H48 | 1.089191 |
| C22 | H46 | 1.090590 |
| C23 | C25 | 1.506773 |
| C23 | H50 | 1.094604 |
| C23 | H49 | 1.089027 |
| C26 | H51 | 1.085730 |
| C26 | H52 | 1.088504 |
| C26 | H53 | 1.090062 |
| C27 | C28 | 1.509540 |
| C27 | H55 | 1.092867 |
| C27 | H54 | 1.092242 |
| C28 | H56 | 1.089876 |
| C28 | H58 | 1.089286 |
| C28 | H57 | 1.089979 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17951931 | Eh |
| Nuclear Repulsion | 3242.65375871 | Eh |
| Electronic Energy | -4906.83327802 | Eh |
| One Electron Energy | -8728.26397972 | Eh |
| Two Electron Energy | 3821.43070170 | Eh |
| Potential Energy | -3322.17066487 | Eh |
| Kinetic Energy | 1657.99114557 | Eh |
| Virial Ratio | 2.00373245 | |
| Dispersion correction | -0.039030168 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.06701 | 3.17292 | 0.10591 |
| y | -0.68514 | 0.89342 | 0.20829 |
| z | -19.69421 | 19.01963 | -0.67458 |
| μ [Debye] | 1.81461 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.17951931 | Eh |
| Final Single Point Energy | -1664.21854948 | |
| Nuclear Repulsion | 3242.65375871 | Eh |
| Dispersion correction | -0.039030168 | Eh |
Report data
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