GENERAL INFO
| Title: | Carbosulfan_CONF164_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386792 |
| 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 | 1.650405 |
| S1 | N6 | 1.721062 |
| O2 | C10 | 1.341383 |
| O2 | C7 | 1.450826 |
| O3 | C14 | 1.371426 |
| O3 | C23 | 1.351192 |
| O4 | C23 | 1.199538 |
| N5 | C18 | 1.456538 |
| N5 | C17 | 1.456207 |
| N6 | C23 | 1.369404 |
| N6 | C26 | 1.453011 |
| C7 | C8 | 1.546706 |
| C7 | C11 | 1.514670 |
| C7 | C12 | 1.521759 |
| C8 | H27 | 1.094925 |
| C8 | C9 | 1.498835 |
| C8 | H28 | 1.091287 |
| C9 | C10 | 1.386319 |
| C9 | C13 | 1.380302 |
| C10 | C14 | 1.383949 |
| C11 | H30 | 1.090493 |
| C11 | H31 | 1.090429 |
| C11 | H29 | 1.090406 |
| C12 | H32 | 1.090990 |
| C12 | H34 | 1.090817 |
| C12 | H33 | 1.089767 |
| C13 | H35 | 1.082413 |
| C13 | C15 | 1.391242 |
| C14 | C16 | 1.386297 |
| C15 | H36 | 1.081200 |
| C15 | C16 | 1.387965 |
| C16 | H37 | 1.082230 |
| C17 | C19 | 1.520300 |
| C17 | H38 | 1.097494 |
| C17 | H39 | 1.095125 |
| C18 | H41 | 1.095369 |
| C18 | H40 | 1.090917 |
| C18 | C20 | 1.526387 |
| C19 | C21 | 1.522172 |
| C19 | H43 | 1.093402 |
| C19 | H42 | 1.094599 |
| C20 | H45 | 1.095163 |
| C20 | H44 | 1.090402 |
| C20 | C22 | 1.525654 |
| C21 | H47 | 1.091671 |
| C21 | C24 | 1.521743 |
| C21 | H46 | 1.094285 |
| C22 | H49 | 1.092194 |
| C22 | C25 | 1.523657 |
| C22 | H48 | 1.093879 |
| C24 | H52 | 1.091041 |
| C24 | H51 | 1.089911 |
| C24 | H50 | 1.091547 |
| C25 | H54 | 1.090781 |
| C25 | H53 | 1.090323 |
| C25 | H55 | 1.092180 |
| C26 | H57 | 1.089621 |
| C26 | H58 | 1.090376 |
| C26 | H56 | 1.086060 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89944433 | Eh |
| Nuclear Repulsion | 2766.48911713 | Eh |
| Electronic Energy | -4281.38856146 | Eh |
| One Electron Energy | -7571.18739064 | Eh |
| Two Electron Energy | 3289.79882918 | Eh |
| Potential Energy | -3024.04073463 | Eh |
| Kinetic Energy | 1509.14129030 | Eh |
| Virial Ratio | 2.00381552 | |
| Dispersion correction | -0.033032445 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.62843 | 16.80560 | 0.17716 |
| y | -3.28421 | 2.86436 | -0.41985 |
| z | -23.95865 | 22.98341 | -0.97523 |
| μ [Debye] | 2.73611 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89944433 | Eh |
| Final Single Point Energy | -1514.93247677 | |
| Nuclear Repulsion | 2766.48911713 | Eh |
| Dispersion correction | -0.033032445 | Eh |
Report data
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