GENERAL INFO
| Title: | Benfuracarb_CONF336_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387276 |
| 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 | 1.655762 |
| S1 | N8 | 1.716702 |
| O2 | C12 | 1.341979 |
| O2 | C9 | 1.452348 |
| O3 | C16 | 1.371223 |
| O3 | C24 | 1.350737 |
| O4 | C24 | 1.199085 |
| O5 | C27 | 1.428691 |
| O5 | C25 | 1.330791 |
| O6 | C25 | 1.202067 |
| N7 | C20 | 1.458953 |
| N7 | C19 | 1.468212 |
| N8 | C24 | 1.367805 |
| N8 | C26 | 1.455086 |
| C9 | C14 | 1.521326 |
| C9 | C13 | 1.514911 |
| C9 | C10 | 1.548116 |
| C10 | H30 | 1.094820 |
| C10 | H29 | 1.091390 |
| C10 | C11 | 1.499028 |
| C11 | C12 | 1.384572 |
| C11 | C15 | 1.381166 |
| C12 | C16 | 1.382988 |
| C13 | H31 | 1.090306 |
| C13 | H32 | 1.090531 |
| C13 | H33 | 1.090382 |
| C14 | H34 | 1.090658 |
| C14 | H36 | 1.090565 |
| C14 | H35 | 1.089823 |
| C15 | H37 | 1.082406 |
| C15 | C17 | 1.390782 |
| C16 | C18 | 1.385170 |
| C17 | H38 | 1.081209 |
| C17 | C18 | 1.388486 |
| C18 | H39 | 1.082124 |
| C19 | C22 | 1.523506 |
| C19 | H40 | 1.092288 |
| C19 | C21 | 1.526320 |
| C20 | H42 | 1.090282 |
| C20 | H41 | 1.093647 |
| C20 | C23 | 1.518185 |
| C21 | H45 | 1.091207 |
| C21 | H44 | 1.090600 |
| C21 | H43 | 1.090076 |
| C22 | H48 | 1.090844 |
| C22 | H47 | 1.088755 |
| C22 | H46 | 1.089995 |
| C23 | C25 | 1.508065 |
| C23 | H49 | 1.094365 |
| C23 | H50 | 1.088335 |
| C26 | H53 | 1.090701 |
| C26 | H51 | 1.086223 |
| C26 | H52 | 1.089210 |
| C27 | H54 | 1.089646 |
| C27 | H55 | 1.091427 |
| C27 | C28 | 1.514262 |
| C28 | H58 | 1.089618 |
| C28 | H57 | 1.090469 |
| C28 | H56 | 1.088484 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17932056 | Eh |
| Nuclear Repulsion | 3111.47299315 | Eh |
| Electronic Energy | -4775.65231371 | Eh |
| One Electron Energy | -8465.85118537 | Eh |
| Two Electron Energy | 3690.19887166 | Eh |
| Potential Energy | -3322.17988883 | Eh |
| Kinetic Energy | 1658.00056827 | Eh |
| Virial Ratio | 2.00372663 | |
| Dispersion correction | -0.034165519 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.36278 | 11.61791 | 0.25513 |
| y | 3.84751 | -4.04084 | -0.19333 |
| z | -19.05147 | 18.44231 | -0.60915 |
| μ [Debye] | 1.74910 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.17932056 | Eh |
| Final Single Point Energy | -1664.21348608 | |
| Nuclear Repulsion | 3111.47299315 | Eh |
| Dispersion correction | -0.034165519 | Eh |
Report data
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