GENERAL INFO
| Title: | Carbosulfan_CONF329_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386746 |
| 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 | 1.658376 |
| S1 | N6 | 1.714807 |
| O2 | C7 | 1.449717 |
| O2 | C10 | 1.342093 |
| O3 | C14 | 1.370208 |
| O3 | C23 | 1.350870 |
| O4 | C23 | 1.199458 |
| N5 | C18 | 1.459183 |
| N5 | C17 | 1.457110 |
| N6 | C23 | 1.368757 |
| N6 | C26 | 1.453571 |
| C7 | C8 | 1.547998 |
| C7 | C11 | 1.514793 |
| C7 | C12 | 1.521181 |
| C8 | C9 | 1.499721 |
| C8 | H28 | 1.091295 |
| C8 | H27 | 1.094749 |
| C9 | C13 | 1.381373 |
| C9 | C10 | 1.384042 |
| C10 | C14 | 1.382326 |
| C11 | H30 | 1.090231 |
| C11 | H31 | 1.090698 |
| C11 | H29 | 1.090490 |
| C12 | H32 | 1.090782 |
| C12 | H33 | 1.090794 |
| C12 | H34 | 1.089877 |
| C13 | C15 | 1.391245 |
| C13 | H35 | 1.082346 |
| C14 | C16 | 1.385188 |
| C15 | C16 | 1.388912 |
| C15 | H36 | 1.081184 |
| C16 | H37 | 1.082094 |
| C17 | C19 | 1.525029 |
| C17 | H38 | 1.091281 |
| C17 | H39 | 1.098503 |
| C18 | C20 | 1.520359 |
| C18 | H41 | 1.096618 |
| C18 | H40 | 1.091595 |
| C19 | C21 | 1.522598 |
| C19 | H42 | 1.094850 |
| C19 | H43 | 1.094822 |
| C20 | H44 | 1.094590 |
| C20 | H45 | 1.091538 |
| C20 | C22 | 1.525769 |
| C21 | H46 | 1.091923 |
| C21 | H47 | 1.094447 |
| C21 | C24 | 1.521334 |
| C22 | C25 | 1.523684 |
| C22 | H49 | 1.092612 |
| C22 | H48 | 1.092520 |
| C24 | H52 | 1.091446 |
| C24 | H50 | 1.090105 |
| C24 | H51 | 1.091423 |
| C25 | H53 | 1.090554 |
| C25 | H55 | 1.091056 |
| C25 | H54 | 1.091757 |
| C26 | H56 | 1.088147 |
| C26 | H58 | 1.086866 |
| C26 | H57 | 1.091553 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90130108 | Eh |
| Nuclear Repulsion | 2784.62817891 | Eh |
| Electronic Energy | -4299.52947998 | Eh |
| One Electron Energy | -7607.31554694 | Eh |
| Two Electron Energy | 3307.78606695 | Eh |
| Potential Energy | -3024.06068546 | Eh |
| Kinetic Energy | 1509.15938438 | Eh |
| Virial Ratio | 2.00380471 | |
| Dispersion correction | -0.033744739 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.67128 | 19.61849 | -0.05278 |
| y | -7.73282 | 7.05783 | -0.67500 |
| z | -29.84670 | 28.93094 | -0.91576 |
| μ [Debye] | 2.89477 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90130108 | Eh |
| Final Single Point Energy | -1514.93504582 | |
| Nuclear Repulsion | 2784.62817891 | Eh |
| Dispersion correction | -0.033744739 | Eh |
Report data
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