GENERAL INFO
| Title: | Carbosulfan_CONF13_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386814 |
| 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 | 1.654832 |
| S1 | N6 | 1.719693 |
| O2 | C10 | 1.341448 |
| O2 | C7 | 1.450595 |
| O3 | C14 | 1.369846 |
| O3 | C23 | 1.351746 |
| O4 | C23 | 1.199389 |
| N5 | C18 | 1.460467 |
| N5 | C17 | 1.453434 |
| N6 | C26 | 1.454633 |
| N6 | C23 | 1.366887 |
| C7 | C8 | 1.548925 |
| C7 | C11 | 1.515233 |
| C7 | C12 | 1.521258 |
| C8 | H27 | 1.094732 |
| C8 | H28 | 1.091467 |
| C8 | C9 | 1.499476 |
| C9 | C13 | 1.381475 |
| C9 | C10 | 1.383735 |
| C10 | C14 | 1.382830 |
| C11 | H31 | 1.090613 |
| C11 | H30 | 1.090378 |
| C11 | H29 | 1.090768 |
| C12 | H33 | 1.090865 |
| C12 | H34 | 1.090930 |
| C12 | H32 | 1.089934 |
| C13 | C15 | 1.391017 |
| C13 | H35 | 1.082385 |
| C14 | C16 | 1.385039 |
| C15 | C16 | 1.389290 |
| C15 | H36 | 1.081206 |
| C16 | H37 | 1.082090 |
| C17 | H38 | 1.096578 |
| C17 | H39 | 1.092140 |
| C17 | C19 | 1.525763 |
| C18 | C20 | 1.518354 |
| C18 | H41 | 1.094747 |
| C18 | H40 | 1.095125 |
| C19 | H43 | 1.092818 |
| C19 | H42 | 1.094478 |
| C19 | C21 | 1.522863 |
| C20 | H45 | 1.091132 |
| C20 | H44 | 1.094147 |
| C20 | C22 | 1.524003 |
| C21 | C24 | 1.521767 |
| C21 | H46 | 1.094468 |
| C21 | H47 | 1.094260 |
| C22 | H49 | 1.094888 |
| C22 | H48 | 1.094359 |
| C22 | C25 | 1.521246 |
| C24 | H52 | 1.091256 |
| C24 | H50 | 1.090044 |
| C24 | H51 | 1.091110 |
| C25 | H53 | 1.090922 |
| C25 | H54 | 1.091253 |
| C25 | H55 | 1.090134 |
| C26 | H58 | 1.086194 |
| C26 | H56 | 1.089770 |
| C26 | H57 | 1.090615 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90239216 | Eh |
| Nuclear Repulsion | 2819.31234871 | Eh |
| Electronic Energy | -4334.21474087 | Eh |
| One Electron Energy | -7676.62728756 | Eh |
| Two Electron Energy | 3342.41254669 | Eh |
| Potential Energy | -3024.05009783 | Eh |
| Kinetic Energy | 1509.14770567 | Eh |
| Virial Ratio | 2.00381320 | |
| Dispersion correction | -0.033752033 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.45580 | 13.34166 | -0.11414 |
| y | -13.98244 | 13.16687 | -0.81557 |
| z | -22.84154 | 21.82870 | -1.01284 |
| μ [Debye] | 3.31803 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90239216 | Eh |
| Final Single Point Energy | -1514.9361442 | |
| Nuclear Repulsion | 2819.31234871 | Eh |
| Dispersion correction | -0.033752033 | Eh |
Report data
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