GENERAL INFO
| Title: | Carbosulfan_CONF492_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386713 |
| 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 | 1.714237 |
| S1 | N5 | 1.653119 |
| O2 | C10 | 1.339396 |
| O2 | C7 | 1.450101 |
| O3 | C14 | 1.372406 |
| O3 | C23 | 1.351155 |
| O4 | C23 | 1.199798 |
| N5 | C17 | 1.455258 |
| N5 | C18 | 1.454471 |
| N6 | C23 | 1.367996 |
| N6 | C26 | 1.455424 |
| C7 | C8 | 1.548474 |
| C7 | C11 | 1.514589 |
| C7 | C12 | 1.521376 |
| C8 | H27 | 1.094691 |
| C8 | H28 | 1.091425 |
| C8 | C9 | 1.499626 |
| C9 | C13 | 1.380951 |
| C9 | C10 | 1.385072 |
| C10 | C14 | 1.382528 |
| C11 | H30 | 1.090235 |
| C11 | H31 | 1.090375 |
| C11 | H29 | 1.090539 |
| C12 | H32 | 1.091043 |
| C12 | H33 | 1.090001 |
| C12 | H34 | 1.091056 |
| C13 | C15 | 1.391387 |
| C13 | H35 | 1.082477 |
| C14 | C16 | 1.385075 |
| C15 | H36 | 1.081225 |
| C15 | C16 | 1.389034 |
| C16 | H37 | 1.082676 |
| C17 | H38 | 1.095625 |
| C17 | C19 | 1.525326 |
| C17 | H39 | 1.090455 |
| C18 | C20 | 1.524600 |
| C18 | H40 | 1.097523 |
| C18 | H41 | 1.090771 |
| C19 | C21 | 1.523493 |
| C19 | H42 | 1.094743 |
| C19 | H43 | 1.092481 |
| C20 | H45 | 1.094122 |
| C20 | C22 | 1.525915 |
| C20 | H44 | 1.094480 |
| C21 | H46 | 1.094282 |
| C21 | C24 | 1.521494 |
| C21 | H47 | 1.094682 |
| C22 | H49 | 1.092602 |
| C22 | C25 | 1.522286 |
| C22 | H48 | 1.092917 |
| C24 | H52 | 1.091575 |
| C24 | H50 | 1.090993 |
| C24 | H51 | 1.090099 |
| C25 | H54 | 1.089988 |
| C25 | H53 | 1.090543 |
| C25 | H55 | 1.091929 |
| C26 | H58 | 1.086154 |
| C26 | H57 | 1.089172 |
| C26 | H56 | 1.090616 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90088114 | Eh |
| Nuclear Repulsion | 2716.24982647 | Eh |
| Electronic Energy | -4231.15070761 | Eh |
| One Electron Energy | -7470.56924659 | Eh |
| Two Electron Energy | 3239.41853898 | Eh |
| Potential Energy | -3024.04410962 | Eh |
| Kinetic Energy | 1509.14322848 | Eh |
| Virial Ratio | 2.00381518 | |
| Dispersion correction | -0.031816066 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.05316 | 16.01199 | -0.04117 |
| y | 16.05140 | -15.80044 | 0.25096 |
| z | -2.64851 | 2.72899 | 0.08048 |
| μ [Debye] | 0.67801 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90088114 | Eh |
| Final Single Point Energy | -1514.93269721 | |
| Nuclear Repulsion | 2716.24982647 | Eh |
| Dispersion correction | -0.031816066 | Eh |
Report data
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