GENERAL INFO
| Title: | Benfuracarb_CONF455_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387273 |
| 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 | 1.654359 |
| S1 | N8 | 1.717481 |
| O2 | C12 | 1.341755 |
| O2 | C9 | 1.451876 |
| O3 | C24 | 1.351644 |
| O3 | C16 | 1.371076 |
| O4 | C24 | 1.199034 |
| O5 | C27 | 1.428458 |
| O5 | C25 | 1.331310 |
| O6 | C25 | 1.201766 |
| N7 | C19 | 1.467687 |
| N7 | C20 | 1.458622 |
| N8 | C24 | 1.367082 |
| N8 | C26 | 1.454867 |
| C9 | C13 | 1.514605 |
| C9 | C10 | 1.548228 |
| C9 | C14 | 1.521129 |
| C10 | H30 | 1.094777 |
| C10 | H29 | 1.091374 |
| C10 | C11 | 1.499546 |
| C11 | C15 | 1.381334 |
| C11 | C12 | 1.384384 |
| C12 | C16 | 1.383469 |
| C13 | H32 | 1.090475 |
| C13 | H31 | 1.090291 |
| C13 | H33 | 1.090507 |
| C14 | H36 | 1.090681 |
| C14 | H35 | 1.089799 |
| C14 | H34 | 1.090849 |
| C15 | H37 | 1.082406 |
| C15 | C17 | 1.390799 |
| C16 | C18 | 1.385052 |
| C17 | H38 | 1.081255 |
| C17 | C18 | 1.388743 |
| C18 | H39 | 1.082109 |
| C19 | C21 | 1.526567 |
| C19 | H40 | 1.092376 |
| C19 | C22 | 1.523478 |
| C20 | H42 | 1.090379 |
| C20 | H41 | 1.093582 |
| C20 | C23 | 1.517728 |
| C21 | H43 | 1.091384 |
| C21 | H44 | 1.090082 |
| C21 | H45 | 1.090641 |
| C22 | H46 | 1.090191 |
| C22 | H47 | 1.088367 |
| C22 | H48 | 1.090913 |
| C23 | H50 | 1.088563 |
| C23 | H49 | 1.094821 |
| C23 | C25 | 1.508584 |
| C26 | H52 | 1.086267 |
| C26 | H53 | 1.088855 |
| C26 | H51 | 1.090857 |
| C27 | H55 | 1.089641 |
| C27 | C28 | 1.514399 |
| C27 | H54 | 1.091324 |
| C28 | H56 | 1.088548 |
| C28 | H57 | 1.089902 |
| C28 | H58 | 1.090599 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17913830 | Eh |
| Nuclear Repulsion | 3102.97719311 | Eh |
| Electronic Energy | -4767.15633141 | Eh |
| One Electron Energy | -8448.89985625 | Eh |
| Two Electron Energy | 3681.74352483 | Eh |
| Potential Energy | -3322.17886896 | Eh |
| Kinetic Energy | 1657.99973066 | Eh |
| Virial Ratio | 2.00372703 | |
| Dispersion correction | -0.033816229 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.34283 | 6.73622 | 0.39339 |
| y | 4.07744 | -4.21867 | -0.14123 |
| z | -21.40942 | 20.70016 | -0.70927 |
| μ [Debye] | 2.09256 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.1791383 | Eh |
| Final Single Point Energy | -1664.21295453 | |
| Nuclear Repulsion | 3102.97719311 | Eh |
| Dispersion correction | -0.033816229 | Eh |
Report data
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