GENERAL INFO
| Title: | Carbosulfan_CONF749_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386680 |
| 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 | 1.660540 |
| S1 | N6 | 1.713454 |
| O2 | C10 | 1.339775 |
| O2 | C7 | 1.450434 |
| O3 | C14 | 1.372213 |
| O3 | C23 | 1.349397 |
| O4 | C23 | 1.199557 |
| N5 | C17 | 1.458094 |
| N5 | C18 | 1.458375 |
| N6 | C26 | 1.454448 |
| N6 | C23 | 1.370037 |
| C7 | C8 | 1.547621 |
| C7 | C11 | 1.514816 |
| C7 | C12 | 1.521272 |
| C8 | H28 | 1.091310 |
| C8 | C9 | 1.499053 |
| C8 | H27 | 1.094744 |
| C9 | C10 | 1.385633 |
| C9 | C13 | 1.380629 |
| C10 | C14 | 1.383390 |
| C11 | H31 | 1.090056 |
| C11 | H29 | 1.090150 |
| C11 | H30 | 1.090327 |
| C12 | H34 | 1.090745 |
| C12 | H32 | 1.091059 |
| C12 | H33 | 1.089770 |
| C13 | H35 | 1.082426 |
| C13 | C15 | 1.391191 |
| C14 | C16 | 1.385618 |
| C15 | C16 | 1.388458 |
| C15 | H36 | 1.081157 |
| C16 | H37 | 1.082622 |
| C17 | H38 | 1.098283 |
| C17 | H39 | 1.093110 |
| C17 | C19 | 1.519599 |
| C18 | H41 | 1.091098 |
| C18 | H40 | 1.098028 |
| C18 | C20 | 1.524810 |
| C19 | C21 | 1.522475 |
| C19 | H43 | 1.092127 |
| C19 | H42 | 1.095184 |
| C20 | H44 | 1.094666 |
| C20 | C22 | 1.522848 |
| C20 | H45 | 1.094899 |
| C21 | H47 | 1.091975 |
| C21 | C24 | 1.521734 |
| C21 | H46 | 1.095216 |
| C22 | H49 | 1.094217 |
| C22 | C25 | 1.521524 |
| C22 | H48 | 1.091904 |
| C24 | H51 | 1.090159 |
| C24 | H52 | 1.091101 |
| C24 | H50 | 1.091302 |
| C25 | H54 | 1.091287 |
| C25 | H55 | 1.090059 |
| C25 | H53 | 1.091263 |
| C26 | H57 | 1.091410 |
| C26 | H56 | 1.086785 |
| C26 | H58 | 1.088002 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90139806 | Eh |
| Nuclear Repulsion | 2687.99322211 | Eh |
| Electronic Energy | -4202.89462017 | Eh |
| One Electron Energy | -7414.15028670 | Eh |
| Two Electron Energy | 3211.25566653 | Eh |
| Potential Energy | -3024.04434066 | Eh |
| Kinetic Energy | 1509.14294260 | Eh |
| Virial Ratio | 2.00381571 | |
| Dispersion correction | -0.030840857 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.82751 | 17.80052 | -0.02699 |
| y | 15.70640 | -15.60743 | 0.09897 |
| z | -15.19492 | 15.18190 | -0.01302 |
| μ [Debye] | 0.26285 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90139806 | Eh |
| Final Single Point Energy | -1514.93223892 | |
| Nuclear Repulsion | 2687.99322211 | Eh |
| Dispersion correction | -0.030840857 | Eh |
Report data
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