GENERAL INFO
| Title: | Carbosulfan_CONF105_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/310335 |
| 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 | 1.719866 |
| S1 | N5 | 1.655120 |
| O2 | C7 | 1.449684 |
| O2 | C10 | 1.342819 |
| O3 | C14 | 1.368879 |
| O3 | C23 | 1.352773 |
| O4 | C23 | 1.198497 |
| N5 | C18 | 1.460839 |
| N5 | C17 | 1.453631 |
| N6 | C26 | 1.454690 |
| N6 | C23 | 1.366724 |
| C7 | C8 | 1.547992 |
| C7 | C11 | 1.522137 |
| C7 | C12 | 1.514844 |
| C8 | C9 | 1.499993 |
| C8 | H28 | 1.094370 |
| C8 | H27 | 1.091549 |
| C9 | C10 | 1.384139 |
| C9 | C13 | 1.381540 |
| C10 | C14 | 1.384466 |
| C11 | H31 | 1.091917 |
| C11 | H29 | 1.091066 |
| C11 | H30 | 1.090870 |
| C12 | H34 | 1.090877 |
| C12 | H33 | 1.090472 |
| C12 | H32 | 1.089845 |
| C13 | C15 | 1.390988 |
| C13 | H35 | 1.082356 |
| C14 | C16 | 1.385225 |
| C15 | C16 | 1.389024 |
| C15 | H36 | 1.081201 |
| C16 | H37 | 1.082047 |
| C17 | C19 | 1.526310 |
| C17 | H38 | 1.096664 |
| C17 | H39 | 1.092165 |
| C18 | C20 | 1.519908 |
| C18 | H41 | 1.094372 |
| C18 | H40 | 1.094368 |
| C19 | C21 | 1.522986 |
| C19 | H42 | 1.094764 |
| C19 | H43 | 1.092928 |
| C20 | C22 | 1.526105 |
| C20 | H44 | 1.094258 |
| C20 | H45 | 1.090659 |
| C21 | C24 | 1.521761 |
| C21 | H46 | 1.094501 |
| C21 | H47 | 1.094201 |
| C22 | C25 | 1.523272 |
| C22 | H49 | 1.094587 |
| C22 | H48 | 1.092498 |
| C24 | H52 | 1.091525 |
| C24 | H51 | 1.091139 |
| C24 | H50 | 1.090034 |
| C25 | H53 | 1.091729 |
| C25 | H54 | 1.091241 |
| C25 | H55 | 1.090326 |
| C26 | H58 | 1.090980 |
| C26 | H57 | 1.089471 |
| C26 | H56 | 1.086169 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89961964 | Eh |
| Nuclear Repulsion | 2858.55925116 | Eh |
| Electronic Energy | -4373.45887080 | Eh |
| One Electron Energy | -7754.90382014 | Eh |
| Two Electron Energy | 3381.44494933 | Eh |
| Potential Energy | -3024.03633664 | Eh |
| Kinetic Energy | 1509.13671700 | Eh |
| Virial Ratio | 2.00381867 | |
| Dispersion correction | -0.036379999 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.11388 | 13.05611 | -0.05777 |
| y | -15.88511 | 15.11238 | -0.77273 |
| z | -27.27282 | 26.03447 | -1.23835 |
| μ [Debye] | 3.71308 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89961964 | Eh |
| Nuclear Repulsion | 2858.55925116 | Eh |
| Dispersion correction | -0.036379999 | Eh |
Report data
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