GENERAL INFO
| Title: | Carbosulfan_CONF53_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386707 |
| 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 | 1.717929 |
| S1 | N5 | 1.655673 |
| O2 | C10 | 1.341613 |
| O2 | C7 | 1.450318 |
| O3 | C14 | 1.370038 |
| O3 | C23 | 1.350892 |
| O4 | C23 | 1.199405 |
| N5 | C18 | 1.459595 |
| N5 | C17 | 1.453925 |
| N6 | C23 | 1.367943 |
| N6 | C26 | 1.454812 |
| C7 | C8 | 1.548756 |
| C7 | C11 | 1.514641 |
| C7 | C12 | 1.521556 |
| C8 | H27 | 1.094768 |
| C8 | H28 | 1.091435 |
| C8 | C9 | 1.499955 |
| C9 | C13 | 1.381462 |
| C9 | C10 | 1.383977 |
| C10 | C14 | 1.382620 |
| C11 | H31 | 1.090584 |
| C11 | H30 | 1.090345 |
| C11 | H29 | 1.090638 |
| C12 | H33 | 1.089943 |
| C12 | H34 | 1.090915 |
| C12 | H32 | 1.090930 |
| C13 | C15 | 1.391099 |
| C13 | H35 | 1.082393 |
| C14 | C16 | 1.385010 |
| C15 | C16 | 1.389414 |
| C15 | H36 | 1.081194 |
| C16 | H37 | 1.082075 |
| C17 | H38 | 1.096931 |
| C17 | H39 | 1.090844 |
| C17 | C19 | 1.526625 |
| C18 | C20 | 1.518661 |
| C18 | H41 | 1.095105 |
| C18 | H40 | 1.095076 |
| C19 | H42 | 1.093433 |
| C19 | C21 | 1.526500 |
| C19 | H43 | 1.092912 |
| C20 | H45 | 1.091170 |
| C20 | H44 | 1.094096 |
| C20 | C22 | 1.524113 |
| C21 | C24 | 1.523842 |
| C21 | H46 | 1.092551 |
| C21 | H47 | 1.094615 |
| C22 | H49 | 1.094892 |
| C22 | H48 | 1.094130 |
| C22 | C25 | 1.521279 |
| C24 | H50 | 1.091683 |
| C24 | H52 | 1.090308 |
| C24 | H51 | 1.090011 |
| C25 | H54 | 1.090908 |
| C25 | H55 | 1.091218 |
| C25 | H53 | 1.090206 |
| C26 | H58 | 1.089783 |
| C26 | H56 | 1.090566 |
| C26 | H57 | 1.086347 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90112663 | Eh |
| Nuclear Repulsion | 2811.91837736 | Eh |
| Electronic Energy | -4326.81950399 | Eh |
| One Electron Energy | -7661.85856907 | Eh |
| Two Electron Energy | 3335.03906508 | Eh |
| Potential Energy | -3024.04454820 | Eh |
| Kinetic Energy | 1509.14342157 | Eh |
| Virial Ratio | 2.00381521 | |
| Dispersion correction | -0.034041988 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.81427 | 14.76224 | -0.05203 |
| y | -11.28818 | 10.50131 | -0.78687 |
| z | -22.31839 | 21.28245 | -1.03594 |
| μ [Debye] | 3.30925 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90112663 | Eh |
| Final Single Point Energy | -1514.93516862 | |
| Nuclear Repulsion | 2811.91837736 | Eh |
| Dispersion correction | -0.034041988 | Eh |
Report data
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