GENERAL INFO
| Title: | Carbosulfan_CONF481_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/308798 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H32N2O3S |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N6 | 1.729101 |
| S1 | N5 | 1.650899 |
| O2 | C7 | 1.467630 |
| O2 | C10 | 1.342465 |
| O3 | C14 | 1.379751 |
| O3 | C23 | 1.346414 |
| O4 | C23 | 1.211152 |
| N5 | C17 | 1.463424 |
| N5 | C18 | 1.458892 |
| N6 | C26 | 1.455772 |
| N6 | C23 | 1.355995 |
| C7 | C8 | 1.546364 |
| C7 | C12 | 1.517105 |
| C7 | C11 | 1.513272 |
| C8 | C9 | 1.496281 |
| C8 | H27 | 1.093349 |
| C8 | H28 | 1.090809 |
| C9 | C10 | 1.387204 |
| C9 | C13 | 1.380802 |
| C10 | C14 | 1.381643 |
| C11 | H31 | 1.091009 |
| C11 | H30 | 1.090719 |
| C11 | H29 | 1.090230 |
| C12 | H32 | 1.091747 |
| C12 | H33 | 1.090512 |
| C12 | H34 | 1.090486 |
| C13 | C15 | 1.393896 |
| C13 | H35 | 1.082486 |
| C14 | C16 | 1.388231 |
| C15 | C16 | 1.387820 |
| C15 | H36 | 1.081374 |
| C16 | H37 | 1.082933 |
| C17 | C19 | 1.518717 |
| C17 | H38 | 1.095354 |
| C17 | H39 | 1.093946 |
| C18 | C20 | 1.526353 |
| C18 | H41 | 1.095116 |
| C18 | H40 | 1.091468 |
| C19 | C21 | 1.522277 |
| C19 | H42 | 1.094156 |
| C19 | H43 | 1.093389 |
| C20 | C22 | 1.522687 |
| C20 | H44 | 1.093719 |
| C20 | H45 | 1.093625 |
| C21 | C24 | 1.521408 |
| C21 | H46 | 1.094143 |
| C21 | H47 | 1.092312 |
| C22 | C25 | 1.520581 |
| C22 | H48 | 1.094085 |
| C22 | H49 | 1.093671 |
| C24 | H50 | 1.091722 |
| C24 | H51 | 1.091613 |
| C24 | H52 | 1.090564 |
| C25 | H54 | 1.091653 |
| C25 | H55 | 1.091442 |
| C25 | H53 | 1.090713 |
| C26 | H58 | 1.090918 |
| C26 | H57 | 1.088890 |
| C26 | H56 | 1.086429 |
Solvation input
| CPCM Dielectric | -0.03432343Eh |
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 | -1514.91115645 | Eh |
| Nuclear Repulsion | 2740.65096942 | Eh |
| Electronic Energy | -4255.56212587 | Eh |
| One Electron Energy | -7520.58931793 | Eh |
| Two Electron Energy | 3265.02719207 | Eh |
| Potential Energy | -3024.02091959 | Eh |
| Kinetic Energy | 1509.10976315 | Eh |
| Virial Ratio | 2.00384425 | |
| Dispersion correction | -0.032573472 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.01919 | 20.95294 | -0.06625 |
| y | -13.72990 | 12.99726 | -0.73264 |
| z | -21.27298 | 19.62537 | -1.64761 |
| μ [Debye] | 4.58634 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.91115645 | Eh |
| CPCM Dielectric | -0.03432343 | Eh |
| Nuclear Repulsion | 2740.65096942 | Eh |
| Dispersion correction | -0.032573472 | Eh |
Report data
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