GENERAL INFO
| Title: | Benfuracarb_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387294 |
| 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 | 1.660335 |
| S1 | N8 | 1.716634 |
| O2 | C12 | 1.337632 |
| O2 | C9 | 1.452302 |
| O3 | C24 | 1.351577 |
| O3 | C16 | 1.371270 |
| O4 | C24 | 1.198631 |
| O5 | C25 | 1.328481 |
| O5 | C27 | 1.429168 |
| O6 | C25 | 1.203461 |
| N7 | C20 | 1.460670 |
| N7 | C19 | 1.468121 |
| N8 | C24 | 1.369539 |
| N8 | C26 | 1.455250 |
| C9 | C10 | 1.548225 |
| C9 | C13 | 1.514651 |
| C9 | C14 | 1.520869 |
| C10 | C11 | 1.498948 |
| C10 | H29 | 1.091425 |
| C10 | H30 | 1.094551 |
| C11 | C12 | 1.384909 |
| C11 | C15 | 1.381468 |
| C12 | C16 | 1.383420 |
| C13 | H32 | 1.090622 |
| C13 | H33 | 1.089588 |
| C13 | H31 | 1.090862 |
| C14 | H34 | 1.091002 |
| C14 | H36 | 1.091027 |
| C14 | H35 | 1.089956 |
| C15 | C17 | 1.391848 |
| C15 | H37 | 1.082532 |
| C16 | C18 | 1.384893 |
| C17 | C18 | 1.389239 |
| C17 | H38 | 1.081350 |
| C18 | H39 | 1.082123 |
| C19 | C22 | 1.524855 |
| C19 | H40 | 1.092334 |
| C19 | C21 | 1.526774 |
| C20 | C23 | 1.522467 |
| C20 | H42 | 1.090412 |
| C20 | H41 | 1.092121 |
| C21 | H45 | 1.091190 |
| C21 | H43 | 1.089594 |
| C21 | H44 | 1.090626 |
| C22 | H46 | 1.089234 |
| C22 | H47 | 1.090564 |
| C22 | H48 | 1.091148 |
| C23 | C25 | 1.506768 |
| C23 | H50 | 1.094627 |
| C23 | H49 | 1.089054 |
| C26 | H52 | 1.086095 |
| C26 | H53 | 1.088940 |
| C26 | H51 | 1.090437 |
| C27 | H55 | 1.092833 |
| C27 | H54 | 1.092332 |
| C27 | C28 | 1.509661 |
| C28 | H58 | 1.089960 |
| C28 | H56 | 1.089272 |
| C28 | H57 | 1.089880 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17957547 | Eh |
| Nuclear Repulsion | 3241.09623489 | Eh |
| Electronic Energy | -4905.27581036 | Eh |
| One Electron Energy | -8725.15085893 | Eh |
| Two Electron Energy | 3819.87504857 | Eh |
| Potential Energy | -3322.16715622 | Eh |
| Kinetic Energy | 1657.98758076 | Eh |
| Virial Ratio | 2.00373464 | |
| Dispersion correction | -0.038935016 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.98542 | 3.09680 | 0.11138 |
| y | -0.33417 | 0.53934 | 0.20518 |
| z | -19.64912 | 18.98675 | -0.66237 |
| μ [Debye] | 1.78513 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.17957547 | Eh |
| Final Single Point Energy | -1664.21851049 | |
| Nuclear Repulsion | 3241.09623489 | Eh |
| Dispersion correction | -0.038935016 | Eh |
Report data
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