GENERAL INFO
| Title: | Carbosulfan_CONF185_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386780 |
| 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 | 1.657981 |
| S1 | N6 | 1.715772 |
| O2 | C7 | 1.450885 |
| O2 | C10 | 1.342228 |
| O3 | C23 | 1.350474 |
| O3 | C14 | 1.370637 |
| O4 | C23 | 1.199550 |
| N5 | C18 | 1.455960 |
| N5 | C17 | 1.461271 |
| N6 | C26 | 1.454937 |
| N6 | C23 | 1.368187 |
| C7 | C11 | 1.521333 |
| C7 | C8 | 1.547540 |
| C7 | C12 | 1.514752 |
| C8 | H27 | 1.091344 |
| C8 | H28 | 1.094948 |
| C8 | C9 | 1.499109 |
| C9 | C13 | 1.381035 |
| C9 | C10 | 1.384808 |
| C10 | C14 | 1.383533 |
| C11 | H29 | 1.089775 |
| C11 | H31 | 1.090938 |
| C11 | H30 | 1.091101 |
| C12 | H34 | 1.090656 |
| C12 | H32 | 1.090542 |
| C12 | H33 | 1.090439 |
| C13 | H35 | 1.082450 |
| C13 | C15 | 1.391031 |
| C14 | C16 | 1.385705 |
| C15 | H36 | 1.081202 |
| C15 | C16 | 1.388777 |
| C16 | H37 | 1.082145 |
| C17 | H39 | 1.093536 |
| C17 | H38 | 1.095839 |
| C17 | C19 | 1.521700 |
| C18 | C20 | 1.523418 |
| C18 | H41 | 1.091219 |
| C18 | H40 | 1.099366 |
| C19 | H42 | 1.092723 |
| C19 | H43 | 1.093353 |
| C19 | C21 | 1.526676 |
| C20 | H44 | 1.094387 |
| C20 | H45 | 1.093440 |
| C20 | C22 | 1.523918 |
| C21 | C24 | 1.523318 |
| C21 | H46 | 1.095297 |
| C21 | H47 | 1.093002 |
| C22 | H48 | 1.094412 |
| C22 | H49 | 1.094561 |
| C22 | C25 | 1.521644 |
| C24 | H52 | 1.091391 |
| C24 | H50 | 1.089877 |
| C24 | H51 | 1.090735 |
| C25 | H53 | 1.090090 |
| C25 | H54 | 1.091315 |
| C25 | H55 | 1.091387 |
| C26 | H56 | 1.088557 |
| C26 | H58 | 1.091242 |
| C26 | H57 | 1.086525 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90087394 | Eh |
| Nuclear Repulsion | 2767.23653581 | Eh |
| Electronic Energy | -4282.13740975 | Eh |
| One Electron Energy | -7572.60510317 | Eh |
| Two Electron Energy | 3290.46769341 | Eh |
| Potential Energy | -3024.03498675 | Eh |
| Kinetic Energy | 1509.13411281 | Eh |
| Virial Ratio | 2.00382124 | |
| Dispersion correction | -0.033046469 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.70451 | 13.62162 | -0.08289 |
| y | 1.36053 | -1.81630 | -0.45577 |
| z | -32.15582 | 31.04259 | -1.11323 |
| μ [Debye] | 3.06483 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90087394 | Eh |
| Final Single Point Energy | -1514.93392041 | |
| Nuclear Repulsion | 2767.23653581 | Eh |
| Dispersion correction | -0.033046469 | Eh |
Report data
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