GENERAL INFO
| Title: | Carbosulfan_CONF210_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386283 |
| 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 | 1.642515 |
| S1 | N6 | 1.737816 |
| O2 | C10 | 1.340502 |
| O2 | C7 | 1.467848 |
| O3 | C23 | 1.349515 |
| O3 | C14 | 1.376632 |
| O4 | C23 | 1.211887 |
| N5 | C18 | 1.461813 |
| N5 | C17 | 1.457201 |
| N6 | C26 | 1.456751 |
| N6 | C23 | 1.350925 |
| C7 | C8 | 1.549824 |
| C7 | C11 | 1.513724 |
| C7 | C12 | 1.516273 |
| C8 | H27 | 1.092759 |
| C8 | C9 | 1.497259 |
| C8 | H28 | 1.091304 |
| C9 | C10 | 1.383726 |
| C9 | C13 | 1.382951 |
| C10 | C14 | 1.384287 |
| C11 | H30 | 1.090829 |
| C11 | H29 | 1.090309 |
| C11 | H31 | 1.091349 |
| C12 | H32 | 1.090321 |
| C12 | H34 | 1.091499 |
| C12 | H33 | 1.091598 |
| C13 | H35 | 1.082427 |
| C13 | C15 | 1.392978 |
| C14 | C16 | 1.385215 |
| C15 | H36 | 1.081361 |
| C15 | C16 | 1.390358 |
| C16 | H37 | 1.082618 |
| C17 | H39 | 1.092106 |
| C17 | H38 | 1.094814 |
| C17 | C19 | 1.525043 |
| C18 | H40 | 1.094246 |
| C18 | H41 | 1.088884 |
| C18 | C20 | 1.523082 |
| C19 | H43 | 1.093617 |
| C19 | H42 | 1.093613 |
| C19 | C21 | 1.522325 |
| C20 | C22 | 1.522417 |
| C20 | H45 | 1.094797 |
| C20 | H44 | 1.094486 |
| C21 | C24 | 1.520855 |
| C21 | H46 | 1.094208 |
| C21 | H47 | 1.094239 |
| C22 | H48 | 1.092767 |
| C22 | C25 | 1.520812 |
| C22 | H49 | 1.094574 |
| C24 | H50 | 1.091958 |
| C24 | H51 | 1.090687 |
| C24 | H52 | 1.091869 |
| C25 | H54 | 1.090814 |
| C25 | H55 | 1.091737 |
| C25 | H53 | 1.091613 |
| C26 | H58 | 1.089050 |
| C26 | H57 | 1.089057 |
| C26 | H56 | 1.085720 |
Solvation input
| CPCM Dielectric | -0.03271439Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90894812 | Eh |
| Nuclear Repulsion | 2802.71735361 | Eh |
| Electronic Energy | -4317.62630173 | Eh |
| One Electron Energy | -7644.73807567 | Eh |
| Two Electron Energy | 3327.11177395 | Eh |
| Potential Energy | -3024.01010679 | Eh |
| Kinetic Energy | 1509.10115867 | Eh |
| Virial Ratio | 2.00384851 | |
| Dispersion correction | -0.033843060 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.38545 | 18.15935 | -0.22610 |
| y | -8.97584 | 7.88149 | -1.09435 |
| z | -27.05027 | 25.03980 | -2.01047 |
| μ [Debye] | 5.84653 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90894812 | Eh |
| Final Single Point Energy | -1514.94279118 | |
| CPCM Dielectric | -0.03271439 | Eh |
| Nuclear Repulsion | 2802.71735361 | Eh |
| Dispersion correction | -0.033843060 | Eh |
Report data
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