GENERAL INFO
| Title: | Carbosulfan_CONF517_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386710 |
| 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 | 1.718729 |
| S1 | N5 | 1.650593 |
| O2 | C7 | 1.449777 |
| O2 | C10 | 1.343153 |
| O3 | C23 | 1.352551 |
| O3 | C14 | 1.370314 |
| O4 | C23 | 1.199685 |
| N5 | C18 | 1.459136 |
| N5 | C17 | 1.453730 |
| N6 | C26 | 1.453987 |
| N6 | C23 | 1.365473 |
| C7 | C8 | 1.548166 |
| C7 | C11 | 1.514558 |
| C7 | C12 | 1.521898 |
| C8 | H27 | 1.094905 |
| C8 | H28 | 1.091307 |
| C8 | C9 | 1.499664 |
| C9 | C13 | 1.381381 |
| C9 | C10 | 1.383910 |
| C10 | C14 | 1.383147 |
| C11 | H30 | 1.090422 |
| C11 | H29 | 1.090317 |
| C11 | H31 | 1.090811 |
| C12 | H34 | 1.090763 |
| C12 | H33 | 1.089969 |
| C12 | H32 | 1.090903 |
| C13 | C15 | 1.391277 |
| C13 | H35 | 1.082384 |
| C14 | C16 | 1.385024 |
| C15 | C16 | 1.389214 |
| C15 | H36 | 1.081230 |
| C16 | H37 | 1.082072 |
| C17 | H38 | 1.096486 |
| C17 | H39 | 1.090747 |
| C17 | C19 | 1.527474 |
| C18 | C20 | 1.523405 |
| C18 | H41 | 1.090073 |
| C18 | H40 | 1.094931 |
| C19 | H42 | 1.093483 |
| C19 | C21 | 1.526595 |
| C19 | H43 | 1.094012 |
| C20 | H45 | 1.095650 |
| C20 | C22 | 1.522411 |
| C20 | H44 | 1.094613 |
| C21 | C24 | 1.523470 |
| C21 | H46 | 1.092820 |
| C21 | H47 | 1.094764 |
| C22 | H49 | 1.094100 |
| C22 | C25 | 1.521437 |
| C22 | H48 | 1.092543 |
| C24 | H51 | 1.091473 |
| C24 | H50 | 1.090555 |
| C24 | H52 | 1.090083 |
| C25 | H54 | 1.090084 |
| C25 | H55 | 1.091579 |
| C25 | H53 | 1.091353 |
| C26 | H56 | 1.088579 |
| C26 | H57 | 1.091877 |
| C26 | H58 | 1.086280 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89996655 | Eh |
| Nuclear Repulsion | 2801.28608005 | Eh |
| Electronic Energy | -4316.18604660 | Eh |
| One Electron Energy | -7640.50099058 | Eh |
| Two Electron Energy | 3324.31494398 | Eh |
| Potential Energy | -3024.04339569 | Eh |
| Kinetic Energy | 1509.14342914 | Eh |
| Virial Ratio | 2.00381444 | |
| Dispersion correction | -0.034127838 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.34713 | 20.30556 | -0.04157 |
| y | -6.94900 | 6.22954 | -0.71946 |
| z | -28.79833 | 27.64772 | -1.15061 |
| μ [Debye] | 3.45092 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89996655 | Eh |
| Final Single Point Energy | -1514.93409439 | |
| Nuclear Repulsion | 2801.28608005 | Eh |
| Dispersion correction | -0.034127838 | Eh |
Report data
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