GENERAL INFO
| Title: | Carbosulfan_CONF1448_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386331 |
| 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 | 1.652960 |
| S1 | N6 | 1.727029 |
| O2 | C7 | 1.466215 |
| O2 | C10 | 1.343801 |
| O3 | C14 | 1.378342 |
| O3 | C23 | 1.345552 |
| O4 | C23 | 1.211571 |
| N5 | C17 | 1.461792 |
| N5 | C18 | 1.462473 |
| N6 | C26 | 1.457559 |
| N6 | C23 | 1.356416 |
| C7 | C12 | 1.517994 |
| C7 | C11 | 1.512657 |
| C7 | C8 | 1.545526 |
| C8 | C9 | 1.497592 |
| C8 | H28 | 1.090589 |
| C8 | H27 | 1.093662 |
| C9 | C13 | 1.381743 |
| C9 | C10 | 1.385774 |
| C10 | C14 | 1.382649 |
| C11 | H30 | 1.090056 |
| C11 | H29 | 1.090863 |
| C11 | H31 | 1.090592 |
| C12 | H33 | 1.090304 |
| C12 | H34 | 1.090821 |
| C12 | H32 | 1.091826 |
| C13 | C15 | 1.393703 |
| C13 | H35 | 1.082460 |
| C14 | C16 | 1.386249 |
| C15 | C16 | 1.389300 |
| C15 | H36 | 1.081399 |
| C16 | H37 | 1.083166 |
| C17 | H39 | 1.091844 |
| C17 | C19 | 1.518561 |
| C17 | H38 | 1.097625 |
| C18 | C20 | 1.522507 |
| C18 | H40 | 1.097292 |
| C18 | H41 | 1.090675 |
| C19 | C21 | 1.522254 |
| C19 | H42 | 1.094419 |
| C19 | H43 | 1.092705 |
| C20 | C22 | 1.522826 |
| C20 | H45 | 1.093871 |
| C20 | H44 | 1.094373 |
| C21 | C24 | 1.520639 |
| C21 | H47 | 1.092348 |
| C21 | H46 | 1.094543 |
| C22 | H49 | 1.093802 |
| C22 | H48 | 1.094107 |
| C22 | C25 | 1.521197 |
| C24 | H50 | 1.091624 |
| C24 | H52 | 1.091714 |
| C24 | H51 | 1.090741 |
| C25 | H55 | 1.091570 |
| C25 | H53 | 1.090663 |
| C25 | H54 | 1.091504 |
| C26 | H56 | 1.090545 |
| C26 | H57 | 1.088605 |
| C26 | H58 | 1.086047 |
Solvation input
| CPCM Dielectric | -0.03423055Eh |
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 | -1514.91262009 | Eh |
| Nuclear Repulsion | 2661.36489013 | Eh |
| Electronic Energy | -4176.27751022 | Eh |
| One Electron Energy | -7362.24547020 | Eh |
| Two Electron Energy | 3185.96795998 | Eh |
| Potential Energy | -3024.01447077 | Eh |
| Kinetic Energy | 1509.10185068 | Eh |
| Virial Ratio | 2.00385048 | |
| Dispersion correction | -0.029695509 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.66778 | 17.74495 | 0.07717 |
| y | 18.02663 | -17.76825 | 0.25837 |
| z | -13.85422 | 13.48779 | -0.36643 |
| μ [Debye] | 1.15640 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.91262009 | Eh |
| Final Single Point Energy | -1514.9423156 | |
| CPCM Dielectric | -0.03423055 | Eh |
| Nuclear Repulsion | 2661.36489013 | Eh |
| Dispersion correction | -0.029695509 | Eh |
Report data
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