GENERAL INFO
| Title: | Benfuracarb_CONF312_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387282 |
| 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 | 1.655465 |
| S1 | N8 | 1.716792 |
| O2 | C12 | 1.341781 |
| O2 | C9 | 1.451936 |
| O3 | C16 | 1.371163 |
| O3 | C24 | 1.350935 |
| O4 | C24 | 1.199032 |
| O5 | C27 | 1.428517 |
| O5 | C25 | 1.330736 |
| O6 | C25 | 1.202113 |
| N7 | C20 | 1.458872 |
| N7 | C19 | 1.467719 |
| N8 | C24 | 1.367394 |
| N8 | C26 | 1.454933 |
| C9 | C14 | 1.521481 |
| C9 | C10 | 1.547986 |
| C9 | C13 | 1.514480 |
| C10 | H30 | 1.094775 |
| C10 | H29 | 1.091347 |
| C10 | C11 | 1.499524 |
| C11 | C12 | 1.384533 |
| C11 | C15 | 1.381135 |
| C12 | C16 | 1.383082 |
| C13 | H32 | 1.090308 |
| C13 | H33 | 1.090415 |
| C13 | H31 | 1.090529 |
| C14 | H35 | 1.090915 |
| C14 | H34 | 1.090815 |
| C14 | H36 | 1.089811 |
| C15 | H37 | 1.082376 |
| C15 | C17 | 1.391017 |
| C16 | C18 | 1.385093 |
| C17 | H38 | 1.081207 |
| C17 | C18 | 1.388666 |
| C18 | H39 | 1.082154 |
| C19 | C22 | 1.523502 |
| C19 | H40 | 1.092336 |
| C19 | C21 | 1.526399 |
| C20 | H42 | 1.090401 |
| C20 | H41 | 1.093548 |
| C20 | C23 | 1.518881 |
| C21 | H43 | 1.091248 |
| C21 | H45 | 1.090617 |
| C21 | H44 | 1.090049 |
| C22 | H47 | 1.088819 |
| C22 | H48 | 1.090864 |
| C22 | H46 | 1.090171 |
| C23 | C25 | 1.508404 |
| C23 | H50 | 1.088199 |
| C23 | H49 | 1.094037 |
| C26 | H53 | 1.090990 |
| C26 | H51 | 1.086363 |
| C26 | H52 | 1.089032 |
| C27 | H54 | 1.089650 |
| C27 | H55 | 1.091571 |
| C27 | C28 | 1.514186 |
| C28 | H56 | 1.089840 |
| C28 | H58 | 1.090668 |
| C28 | H57 | 1.088595 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17915845 | Eh |
| Nuclear Repulsion | 3116.50071721 | Eh |
| Electronic Energy | -4780.67987566 | Eh |
| One Electron Energy | -8475.89722549 | Eh |
| Two Electron Energy | 3695.21734983 | Eh |
| Potential Energy | -3322.17848227 | Eh |
| Kinetic Energy | 1657.99932382 | Eh |
| Virial Ratio | 2.00372728 | |
| Dispersion correction | -0.034374896 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.02574 | 12.21874 | 0.19300 |
| y | 3.28184 | -3.50937 | -0.22752 |
| z | -18.83023 | 18.22216 | -0.60807 |
| μ [Debye] | 1.72161 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.17915845 | Eh |
| Final Single Point Energy | -1664.21353335 | |
| Nuclear Repulsion | 3116.50071721 | Eh |
| Dispersion correction | -0.034374896 | Eh |
Report data
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