GENERAL INFO
| Title: | Carbosulfan_CONF471_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386720 |
| 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 | 1.713724 |
| S1 | N5 | 1.653281 |
| O2 | C7 | 1.450257 |
| O2 | C10 | 1.339464 |
| O3 | C14 | 1.372593 |
| O3 | C23 | 1.350524 |
| O4 | C23 | 1.199771 |
| N5 | C18 | 1.453642 |
| N5 | C17 | 1.455818 |
| N6 | C23 | 1.368057 |
| N6 | C26 | 1.454644 |
| C7 | C12 | 1.514852 |
| C7 | C8 | 1.548401 |
| C7 | C11 | 1.521473 |
| C8 | C9 | 1.498767 |
| C8 | H28 | 1.094786 |
| C8 | H27 | 1.091423 |
| C9 | C10 | 1.385384 |
| C9 | C13 | 1.380854 |
| C10 | C14 | 1.382631 |
| C11 | H29 | 1.090892 |
| C11 | H31 | 1.091020 |
| C11 | H30 | 1.089888 |
| C12 | H32 | 1.090487 |
| C12 | H34 | 1.090276 |
| C12 | H33 | 1.090282 |
| C13 | C15 | 1.391207 |
| C13 | H35 | 1.082439 |
| C14 | C16 | 1.385200 |
| C15 | C16 | 1.388530 |
| C15 | H36 | 1.081216 |
| C16 | H37 | 1.082663 |
| C17 | H39 | 1.094937 |
| C17 | H38 | 1.097744 |
| C17 | C19 | 1.520714 |
| C18 | H41 | 1.096738 |
| C18 | H40 | 1.090740 |
| C18 | C20 | 1.525476 |
| C19 | H42 | 1.094571 |
| C19 | H43 | 1.093350 |
| C19 | C21 | 1.522874 |
| C20 | H45 | 1.094728 |
| C20 | C22 | 1.523717 |
| C20 | H44 | 1.092683 |
| C21 | H46 | 1.094531 |
| C21 | H47 | 1.091705 |
| C21 | C24 | 1.521637 |
| C22 | H48 | 1.094411 |
| C22 | H49 | 1.094838 |
| C22 | C25 | 1.521831 |
| C24 | H50 | 1.091240 |
| C24 | H51 | 1.091381 |
| C24 | H52 | 1.090053 |
| C25 | H55 | 1.091048 |
| C25 | H54 | 1.090020 |
| C25 | H53 | 1.091511 |
| C26 | H57 | 1.091107 |
| C26 | H58 | 1.086463 |
| C26 | H56 | 1.089005 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90126941 | Eh |
| Nuclear Repulsion | 2704.55917583 | Eh |
| Electronic Energy | -4219.46044524 | Eh |
| One Electron Energy | -7447.21339665 | Eh |
| Two Electron Energy | 3227.75295140 | Eh |
| Potential Energy | -3024.05008172 | Eh |
| Kinetic Energy | 1509.14881230 | Eh |
| Virial Ratio | 2.00381172 | |
| Dispersion correction | -0.031070472 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.57284 | 17.55800 | -0.01484 |
| y | 11.78762 | -11.56261 | 0.22501 |
| z | -6.03642 | 6.07044 | 0.03402 |
| μ [Debye] | 0.57965 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90126941 | Eh |
| Final Single Point Energy | -1514.93233988 | |
| Nuclear Repulsion | 2704.55917583 | Eh |
| Dispersion correction | -0.031070472 | Eh |
Report data
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