GENERAL INFO
| Title: | Carbosulfan_CONF222_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386764 |
| 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 | 1.714390 |
| S1 | N5 | 1.657533 |
| O2 | C7 | 1.450321 |
| O2 | C10 | 1.342722 |
| O3 | C14 | 1.370425 |
| O3 | C23 | 1.351166 |
| O4 | C23 | 1.199502 |
| N5 | C17 | 1.456429 |
| N5 | C18 | 1.458529 |
| N6 | C26 | 1.453633 |
| N6 | C23 | 1.368958 |
| C7 | C8 | 1.547690 |
| C7 | C11 | 1.514463 |
| C7 | C12 | 1.521440 |
| C8 | C9 | 1.499830 |
| C8 | H28 | 1.091269 |
| C8 | H27 | 1.094863 |
| C9 | C13 | 1.381135 |
| C9 | C10 | 1.384507 |
| C10 | C14 | 1.382364 |
| C11 | H31 | 1.090448 |
| C11 | H29 | 1.090409 |
| C11 | H30 | 1.090351 |
| C12 | H32 | 1.090760 |
| C12 | H33 | 1.090849 |
| C12 | H34 | 1.089808 |
| C13 | C15 | 1.391444 |
| C13 | H35 | 1.082437 |
| C14 | C16 | 1.385450 |
| C15 | C16 | 1.388866 |
| C15 | H36 | 1.081251 |
| C16 | H37 | 1.082139 |
| C17 | H38 | 1.091388 |
| C17 | H39 | 1.098685 |
| C17 | C19 | 1.525558 |
| C18 | H40 | 1.092977 |
| C18 | H41 | 1.096090 |
| C18 | C20 | 1.519222 |
| C19 | H42 | 1.094786 |
| C19 | H43 | 1.094827 |
| C19 | C21 | 1.522794 |
| C20 | H44 | 1.094844 |
| C20 | C22 | 1.523675 |
| C20 | H45 | 1.092584 |
| C21 | H46 | 1.092034 |
| C21 | H47 | 1.094379 |
| C21 | C24 | 1.521613 |
| C22 | H49 | 1.095196 |
| C22 | C25 | 1.521844 |
| C22 | H48 | 1.093562 |
| C24 | H52 | 1.091485 |
| C24 | H50 | 1.090126 |
| C24 | H51 | 1.091429 |
| C25 | H55 | 1.091388 |
| C25 | H53 | 1.090089 |
| C25 | H54 | 1.090831 |
| C26 | H58 | 1.088188 |
| C26 | H57 | 1.086869 |
| C26 | H56 | 1.091417 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90255345 | Eh |
| Nuclear Repulsion | 2777.08548239 | Eh |
| Electronic Energy | -4291.98803584 | Eh |
| One Electron Energy | -7592.27586241 | Eh |
| Two Electron Energy | 3300.28782657 | Eh |
| Potential Energy | -3024.05444667 | Eh |
| Kinetic Energy | 1509.15189322 | Eh |
| Virial Ratio | 2.00381052 | |
| Dispersion correction | -0.032940857 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.38645 | 18.28996 | -0.09649 |
| y | -6.02974 | 5.26194 | -0.76780 |
| z | -28.12247 | 27.27674 | -0.84573 |
| μ [Debye] | 2.91377 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90255345 | Eh |
| Final Single Point Energy | -1514.93549431 | |
| Nuclear Repulsion | 2777.08548239 | Eh |
| Dispersion correction | -0.032940857 | Eh |
Report data
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