GENERAL INFO
| Title: | Carbosulfan_CONF773_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386676 |
| 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 | 1.656147 |
| S1 | N6 | 1.717393 |
| O2 | C7 | 1.449527 |
| O2 | C10 | 1.342030 |
| O3 | C23 | 1.351064 |
| O3 | C14 | 1.370664 |
| O4 | C23 | 1.199443 |
| N5 | C18 | 1.459851 |
| N5 | C17 | 1.456150 |
| N6 | C26 | 1.455423 |
| N6 | C23 | 1.367444 |
| C7 | C8 | 1.547911 |
| C7 | C11 | 1.514171 |
| C7 | C12 | 1.521990 |
| C8 | H27 | 1.094806 |
| C8 | C9 | 1.499940 |
| C8 | H28 | 1.091301 |
| C9 | C13 | 1.380994 |
| C9 | C10 | 1.384692 |
| C10 | C14 | 1.382589 |
| C11 | H31 | 1.090105 |
| C11 | H29 | 1.090122 |
| C11 | H30 | 1.090366 |
| C12 | H33 | 1.090829 |
| C12 | H32 | 1.090670 |
| C12 | H34 | 1.089784 |
| C13 | H35 | 1.082386 |
| C13 | C15 | 1.391400 |
| C14 | C16 | 1.385468 |
| C15 | C16 | 1.388885 |
| C15 | H36 | 1.081236 |
| C16 | H37 | 1.082099 |
| C17 | H39 | 1.092507 |
| C17 | H38 | 1.098634 |
| C17 | C19 | 1.520257 |
| C18 | C20 | 1.524345 |
| C18 | H40 | 1.096406 |
| C18 | H41 | 1.089433 |
| C19 | H43 | 1.094196 |
| C19 | H42 | 1.093697 |
| C19 | C21 | 1.522911 |
| C20 | C22 | 1.522397 |
| C20 | H45 | 1.095367 |
| C20 | H44 | 1.094822 |
| C21 | C24 | 1.522037 |
| C21 | H46 | 1.094363 |
| C21 | H47 | 1.094476 |
| C22 | H49 | 1.094174 |
| C22 | C25 | 1.521642 |
| C22 | H48 | 1.092161 |
| C24 | H51 | 1.091017 |
| C24 | H50 | 1.091046 |
| C24 | H52 | 1.089896 |
| C25 | H55 | 1.090114 |
| C25 | H53 | 1.091550 |
| C25 | H54 | 1.091452 |
| C26 | H57 | 1.089313 |
| C26 | H56 | 1.086311 |
| C26 | H58 | 1.091002 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90143730 | Eh |
| Nuclear Repulsion | 2724.12875836 | Eh |
| Electronic Energy | -4239.03019565 | Eh |
| One Electron Energy | -7486.29401476 | Eh |
| Two Electron Energy | 3247.26381910 | Eh |
| Potential Energy | -3024.05126304 | Eh |
| Kinetic Energy | 1509.14982574 | Eh |
| Virial Ratio | 2.00381116 | |
| Dispersion correction | -0.030671207 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.01598 | 25.02626 | 0.01028 |
| y | -3.22117 | 2.52712 | -0.69405 |
| z | -29.48404 | 28.47941 | -1.00463 |
| μ [Debye] | 3.10379 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.9014373 | Eh |
| Final Single Point Energy | -1514.9321085 | |
| Nuclear Repulsion | 2724.12875836 | Eh |
| Dispersion correction | -0.030671207 | Eh |
Report data
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