GENERAL INFO
| Title: | Carbosulfan_CONF70_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386685 |
| 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 | N6 | 1.714760 |
| S1 | N5 | 1.646423 |
| O2 | C10 | 1.340934 |
| O2 | C7 | 1.449306 |
| O3 | C14 | 1.372889 |
| O3 | C23 | 1.351149 |
| O4 | C23 | 1.199936 |
| N5 | C18 | 1.451908 |
| N5 | C17 | 1.455917 |
| N6 | C26 | 1.451785 |
| N6 | C23 | 1.369220 |
| C7 | C12 | 1.514573 |
| C7 | C11 | 1.521387 |
| C7 | C8 | 1.547035 |
| C8 | H27 | 1.091294 |
| C8 | H28 | 1.094905 |
| C8 | C9 | 1.499450 |
| C9 | C10 | 1.385900 |
| C9 | C13 | 1.380282 |
| C10 | C14 | 1.382402 |
| C11 | H29 | 1.090705 |
| C11 | H31 | 1.090962 |
| C11 | H30 | 1.089989 |
| C12 | H33 | 1.090380 |
| C12 | H34 | 1.090456 |
| C12 | H32 | 1.090599 |
| C13 | H35 | 1.082446 |
| C13 | C15 | 1.391179 |
| C14 | C16 | 1.386109 |
| C15 | H36 | 1.081217 |
| C15 | C16 | 1.388140 |
| C16 | H37 | 1.082286 |
| C17 | H39 | 1.089935 |
| C17 | C19 | 1.525715 |
| C17 | H38 | 1.097076 |
| C18 | H40 | 1.097019 |
| C18 | H41 | 1.090956 |
| C18 | C20 | 1.525250 |
| C19 | H43 | 1.095599 |
| C19 | H42 | 1.094635 |
| C19 | C21 | 1.521233 |
| C20 | C22 | 1.522462 |
| C20 | H44 | 1.094670 |
| C20 | H45 | 1.095021 |
| C21 | H47 | 1.093448 |
| C21 | H46 | 1.090700 |
| C21 | C24 | 1.521606 |
| C22 | H48 | 1.092816 |
| C22 | C25 | 1.521729 |
| C22 | H49 | 1.094303 |
| C24 | H50 | 1.091657 |
| C24 | H52 | 1.090564 |
| C24 | H51 | 1.091779 |
| C25 | H54 | 1.089989 |
| C25 | H55 | 1.091355 |
| C25 | H53 | 1.091250 |
| C26 | H58 | 1.087211 |
| C26 | H56 | 1.087570 |
| C26 | H57 | 1.092120 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90013869 | Eh |
| Nuclear Repulsion | 2756.68396798 | Eh |
| Electronic Energy | -4271.58410667 | Eh |
| One Electron Energy | -7551.54323450 | Eh |
| Two Electron Energy | 3279.95912783 | Eh |
| Potential Energy | -3024.04859048 | Eh |
| Kinetic Energy | 1509.14845180 | Eh |
| Virial Ratio | 2.00381121 | |
| Dispersion correction | -0.033582474 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.98295 | 34.19950 | -0.78345 |
| y | 1.30843 | -1.65697 | -0.34855 |
| z | 0.07518 | 0.31964 | 0.39482 |
| μ [Debye] | 2.39949 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90013869 | Eh |
| Final Single Point Energy | -1514.93372116 | |
| Nuclear Repulsion | 2756.68396798 | Eh |
| Dispersion correction | -0.033582474 | Eh |
Report data
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