GENERAL INFO
| Title: | Carbosulfan_CONF866_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386660 |
| 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 | N6 | 1.714768 |
| S1 | N5 | 1.660297 |
| O2 | C10 | 1.341786 |
| O2 | C7 | 1.450401 |
| O3 | C23 | 1.350679 |
| O3 | C14 | 1.370776 |
| O4 | C23 | 1.199359 |
| N5 | C18 | 1.457252 |
| N5 | C17 | 1.460579 |
| N6 | C23 | 1.369385 |
| N6 | C26 | 1.454513 |
| C7 | C11 | 1.520794 |
| C7 | C12 | 1.514822 |
| C7 | C8 | 1.548212 |
| C8 | H27 | 1.091406 |
| C8 | C9 | 1.499291 |
| C8 | H28 | 1.094653 |
| C9 | C13 | 1.381155 |
| C9 | C10 | 1.384367 |
| C10 | C14 | 1.382883 |
| C11 | H30 | 1.089872 |
| C11 | H29 | 1.090781 |
| C11 | H31 | 1.090924 |
| C12 | H33 | 1.090580 |
| C12 | H34 | 1.090777 |
| C12 | H32 | 1.090395 |
| C13 | H35 | 1.082414 |
| C13 | C15 | 1.390911 |
| C14 | C16 | 1.385251 |
| C15 | H36 | 1.081176 |
| C15 | C16 | 1.388814 |
| C16 | H37 | 1.082067 |
| C17 | H39 | 1.092108 |
| C17 | H38 | 1.097093 |
| C17 | C19 | 1.519704 |
| C18 | C20 | 1.524751 |
| C18 | H41 | 1.090260 |
| C18 | H40 | 1.100005 |
| C19 | C21 | 1.525643 |
| C19 | H42 | 1.091309 |
| C19 | H43 | 1.094408 |
| C20 | H44 | 1.093323 |
| C20 | H45 | 1.093510 |
| C20 | C22 | 1.526021 |
| C21 | H46 | 1.092432 |
| C21 | H47 | 1.092867 |
| C21 | C24 | 1.523371 |
| C22 | C25 | 1.523322 |
| C22 | H49 | 1.092615 |
| C22 | H48 | 1.094519 |
| C24 | H51 | 1.091088 |
| C24 | H52 | 1.091826 |
| C24 | H50 | 1.090552 |
| C25 | H53 | 1.090572 |
| C25 | H55 | 1.090076 |
| C25 | H54 | 1.091397 |
| C26 | H56 | 1.088274 |
| C26 | H58 | 1.091471 |
| C26 | H57 | 1.086781 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90040047 | Eh |
| Nuclear Repulsion | 2772.04986536 | Eh |
| Electronic Energy | -4286.95026583 | Eh |
| One Electron Energy | -7582.13579392 | Eh |
| Two Electron Energy | 3295.18552809 | Eh |
| Potential Energy | -3024.04603747 | Eh |
| Kinetic Energy | 1509.14563700 | Eh |
| Virial Ratio | 2.00381326 | |
| Dispersion correction | -0.033026775 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.52753 | 14.41294 | -0.11458 |
| y | -0.07646 | -0.50628 | -0.58274 |
| z | -32.91143 | 31.87342 | -1.03801 |
| μ [Debye] | 3.03974 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90040047 | Eh |
| Final Single Point Energy | -1514.93342725 | |
| Nuclear Repulsion | 2772.04986536 | Eh |
| Dispersion correction | -0.033026775 | Eh |
Report data
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