GENERAL INFO
| Title: | Carbosulfan_CONF690_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386204 |
| 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 | 1.731154 |
| S1 | N5 | 1.653387 |
| O2 | C10 | 1.343031 |
| O2 | C7 | 1.465554 |
| O3 | C14 | 1.377323 |
| O3 | C23 | 1.347669 |
| O4 | C23 | 1.211411 |
| N5 | C18 | 1.461417 |
| N5 | C17 | 1.464608 |
| N6 | C26 | 1.458471 |
| N6 | C23 | 1.353127 |
| C7 | C12 | 1.518529 |
| C7 | C8 | 1.545121 |
| C7 | C11 | 1.512308 |
| C8 | H27 | 1.093912 |
| C8 | C9 | 1.498590 |
| C8 | H28 | 1.090610 |
| C9 | C10 | 1.385060 |
| C9 | C13 | 1.382348 |
| C10 | C14 | 1.384327 |
| C11 | H29 | 1.090978 |
| C11 | H31 | 1.090250 |
| C11 | H30 | 1.091415 |
| C12 | H34 | 1.090236 |
| C12 | H33 | 1.091830 |
| C12 | H32 | 1.090822 |
| C13 | H35 | 1.082386 |
| C13 | C15 | 1.393273 |
| C14 | C16 | 1.386008 |
| C15 | H36 | 1.081423 |
| C15 | C16 | 1.390160 |
| C16 | H37 | 1.082619 |
| C17 | H38 | 1.091732 |
| C17 | C19 | 1.521677 |
| C17 | H39 | 1.091180 |
| C18 | H41 | 1.090609 |
| C18 | H40 | 1.094099 |
| C18 | C20 | 1.525387 |
| C19 | C21 | 1.527188 |
| C19 | H43 | 1.093144 |
| C19 | H42 | 1.094253 |
| C20 | H44 | 1.093549 |
| C20 | C22 | 1.526068 |
| C20 | H45 | 1.093429 |
| C21 | H47 | 1.092505 |
| C21 | H46 | 1.094048 |
| C21 | C24 | 1.523374 |
| C22 | H48 | 1.094481 |
| C22 | H49 | 1.092898 |
| C22 | C25 | 1.522933 |
| C24 | H51 | 1.092145 |
| C24 | H52 | 1.091293 |
| C24 | H50 | 1.090747 |
| C25 | H54 | 1.090872 |
| C25 | H55 | 1.092257 |
| C25 | H53 | 1.090745 |
| C26 | H56 | 1.089930 |
| C26 | H58 | 1.085602 |
| C26 | H57 | 1.090296 |
Solvation input
| CPCM Dielectric | -0.03192461Eh |
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 | -1514.90998744 | Eh |
| Nuclear Repulsion | 2850.32651761 | Eh |
| Electronic Energy | -4365.23650505 | Eh |
| One Electron Energy | -7739.74236407 | Eh |
| Two Electron Energy | 3374.50585902 | Eh |
| Potential Energy | -3023.99846905 | Eh |
| Kinetic Energy | 1509.08848160 | Eh |
| Virial Ratio | 2.00385763 | |
| Dispersion correction | -0.036314572 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.91071 | 21.30537 | -0.60534 |
| y | -20.38962 | 18.83056 | -1.55906 |
| z | -17.96477 | 16.33679 | -1.62798 |
| μ [Debye] | 5.93248 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90998744 | Eh |
| Final Single Point Energy | -1514.94630202 | |
| CPCM Dielectric | -0.03192461 | Eh |
| Nuclear Repulsion | 2850.32651761 | Eh |
| Dispersion correction | -0.036314572 | Eh |
Report data
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