GENERAL INFO
| Title: | Carbosulfan_CONF36_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386742 |
| 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 | 1.720629 |
| S1 | N5 | 1.653636 |
| O2 | C7 | 1.449571 |
| O2 | C10 | 1.341925 |
| O3 | C14 | 1.369849 |
| O3 | C23 | 1.352072 |
| O4 | C23 | 1.199513 |
| N5 | C17 | 1.460073 |
| N5 | C18 | 1.453863 |
| N6 | C26 | 1.454209 |
| N6 | C23 | 1.365884 |
| C7 | C8 | 1.548956 |
| C7 | C12 | 1.520744 |
| C7 | C11 | 1.515373 |
| C8 | H27 | 1.094694 |
| C8 | C9 | 1.499985 |
| C8 | H28 | 1.091514 |
| C9 | C13 | 1.381715 |
| C9 | C10 | 1.383390 |
| C10 | C14 | 1.382801 |
| C11 | H31 | 1.090595 |
| C11 | H30 | 1.090420 |
| C11 | H29 | 1.090830 |
| C12 | H32 | 1.090927 |
| C12 | H33 | 1.090967 |
| C12 | H34 | 1.090005 |
| C13 | C15 | 1.391153 |
| C13 | H35 | 1.082376 |
| C14 | C16 | 1.384568 |
| C15 | H36 | 1.081203 |
| C15 | C16 | 1.389557 |
| C16 | H37 | 1.082063 |
| C17 | C19 | 1.519100 |
| C17 | H38 | 1.095622 |
| C17 | H39 | 1.094057 |
| C18 | H41 | 1.091019 |
| C18 | H40 | 1.097024 |
| C18 | C20 | 1.528093 |
| C19 | H43 | 1.090908 |
| C19 | C21 | 1.524113 |
| C19 | H42 | 1.094083 |
| C20 | C22 | 1.526418 |
| C20 | H45 | 1.093150 |
| C20 | H44 | 1.093514 |
| C21 | C24 | 1.520943 |
| C21 | H46 | 1.094736 |
| C21 | H47 | 1.094406 |
| C22 | C25 | 1.523393 |
| C22 | H49 | 1.092661 |
| C22 | H48 | 1.094653 |
| C24 | H52 | 1.090983 |
| C24 | H51 | 1.090289 |
| C24 | H50 | 1.091246 |
| C25 | H54 | 1.090381 |
| C25 | H53 | 1.090063 |
| C25 | H55 | 1.091611 |
| C26 | H56 | 1.089902 |
| C26 | H58 | 1.086475 |
| C26 | H57 | 1.091126 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90073686 | Eh |
| Nuclear Repulsion | 2833.25893453 | Eh |
| Electronic Energy | -4348.15967139 | Eh |
| One Electron Energy | -7704.48414885 | Eh |
| Two Electron Energy | 3356.32447746 | Eh |
| Potential Energy | -3024.05022142 | Eh |
| Kinetic Energy | 1509.14948456 | Eh |
| Virial Ratio | 2.00381092 | |
| Dispersion correction | -0.034822423 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.90723 | 20.40077 | -0.50646 |
| y | -13.22263 | 12.11407 | -1.10856 |
| z | -13.71277 | 13.06618 | -0.64659 |
| μ [Debye] | 3.50684 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90073686 | Eh |
| Final Single Point Energy | -1514.93555928 | |
| Nuclear Repulsion | 2833.25893453 | Eh |
| Dispersion correction | -0.034822423 | Eh |
Report data
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