GENERAL INFO
| Title: | Carbosulfan_CONF611_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386697 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H32N2O3S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N5 | 1.663806 |
| S1 | N6 | 1.714224 |
| O2 | C10 | 1.342071 |
| O2 | C7 | 1.450659 |
| O3 | C14 | 1.371680 |
| O3 | C23 | 1.350419 |
| O4 | C23 | 1.199471 |
| N5 | C17 | 1.456262 |
| N5 | C18 | 1.461269 |
| N6 | C23 | 1.368176 |
| N6 | C26 | 1.455847 |
| C7 | C8 | 1.547875 |
| C7 | C11 | 1.514672 |
| C7 | C12 | 1.521123 |
| C8 | H27 | 1.094760 |
| C8 | C9 | 1.499382 |
| C8 | H28 | 1.091354 |
| C9 | C10 | 1.384435 |
| C9 | C13 | 1.381016 |
| C10 | C14 | 1.382459 |
| C11 | H31 | 1.090375 |
| C11 | H29 | 1.090487 |
| C11 | H30 | 1.090399 |
| C12 | H33 | 1.090955 |
| C12 | H32 | 1.090853 |
| C12 | H34 | 1.089940 |
| C13 | H35 | 1.082396 |
| C13 | C15 | 1.391270 |
| C14 | C16 | 1.384919 |
| C15 | C16 | 1.388846 |
| C15 | H36 | 1.081119 |
| C16 | H37 | 1.082137 |
| C17 | H38 | 1.098923 |
| C17 | H39 | 1.092876 |
| C17 | C19 | 1.522338 |
| C18 | H40 | 1.094327 |
| C18 | H41 | 1.096251 |
| C18 | C20 | 1.519886 |
| C19 | H42 | 1.094671 |
| C19 | C21 | 1.525220 |
| C19 | H43 | 1.092221 |
| C20 | C22 | 1.522885 |
| C20 | H44 | 1.091035 |
| C20 | H45 | 1.094519 |
| C21 | H46 | 1.092157 |
| C21 | H47 | 1.093019 |
| C21 | C24 | 1.522113 |
| C22 | C25 | 1.522277 |
| C22 | H49 | 1.092142 |
| C22 | H48 | 1.095238 |
| C24 | H51 | 1.090703 |
| C24 | H52 | 1.090152 |
| C24 | H50 | 1.092080 |
| C25 | H53 | 1.091338 |
| C25 | H54 | 1.091244 |
| C25 | H55 | 1.090183 |
| C26 | H57 | 1.089407 |
| C26 | H56 | 1.086571 |
| C26 | H58 | 1.091172 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90121577 | Eh |
| Nuclear Repulsion | 2780.28948358 | Eh |
| Electronic Energy | -4295.19069935 | Eh |
| One Electron Energy | -7598.74596730 | Eh |
| Two Electron Energy | 3303.55526795 | Eh |
| Potential Energy | -3024.05152397 | Eh |
| Kinetic Energy | 1509.15030820 | Eh |
| Virial Ratio | 2.00381069 | |
| Dispersion correction | -0.032967936 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.46756 | 19.44294 | -0.02462 |
| y | -2.77230 | 1.93344 | -0.83886 |
| z | -24.42594 | 23.70139 | -0.72455 |
| μ [Debye] | 2.81816 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90121577 | Eh |
| Final Single Point Energy | -1514.9341837 | |
| Nuclear Repulsion | 2780.28948358 | Eh |
| Dispersion correction | -0.032967936 | Eh |
Report data
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