GENERAL INFO
| Title: | Carbosulfan_CONF1990_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386774 |
| 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 | 1.665849 |
| S1 | N6 | 1.712706 |
| O2 | C10 | 1.338429 |
| O2 | C7 | 1.449678 |
| O3 | C23 | 1.349048 |
| O3 | C14 | 1.372941 |
| O4 | C23 | 1.199389 |
| N5 | C17 | 1.459924 |
| N5 | C18 | 1.456806 |
| N6 | C26 | 1.455520 |
| N6 | C23 | 1.369398 |
| C7 | C12 | 1.521383 |
| C7 | C11 | 1.514783 |
| C7 | C8 | 1.548764 |
| C8 | H28 | 1.091496 |
| C8 | C9 | 1.499075 |
| C8 | H27 | 1.094664 |
| C9 | C10 | 1.385658 |
| C9 | C13 | 1.380725 |
| C10 | C14 | 1.382457 |
| C11 | H29 | 1.090423 |
| C11 | H31 | 1.090288 |
| C11 | H30 | 1.090298 |
| C12 | H34 | 1.091084 |
| C12 | H33 | 1.090935 |
| C12 | H32 | 1.089935 |
| C13 | H35 | 1.082431 |
| C13 | C15 | 1.391333 |
| C14 | C16 | 1.385390 |
| C15 | C16 | 1.388541 |
| C15 | H36 | 1.081211 |
| C16 | H37 | 1.082669 |
| C17 | H39 | 1.093902 |
| C17 | C19 | 1.520090 |
| C17 | H38 | 1.097841 |
| C18 | C20 | 1.519333 |
| C18 | H41 | 1.099814 |
| C18 | H40 | 1.093540 |
| C19 | H43 | 1.091499 |
| C19 | H42 | 1.095249 |
| C19 | C21 | 1.522660 |
| C20 | C22 | 1.523916 |
| C20 | H44 | 1.093636 |
| C20 | H45 | 1.092597 |
| C21 | C24 | 1.521741 |
| C21 | H46 | 1.094828 |
| C21 | H47 | 1.091902 |
| C22 | H49 | 1.094227 |
| C22 | C25 | 1.521485 |
| C22 | H48 | 1.094316 |
| C24 | H51 | 1.091109 |
| C24 | H50 | 1.090139 |
| C24 | H52 | 1.091412 |
| C25 | H54 | 1.091042 |
| C25 | H55 | 1.089940 |
| C25 | H53 | 1.091127 |
| C26 | H58 | 1.089255 |
| C26 | H57 | 1.091216 |
| C26 | H56 | 1.086525 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90102638 | Eh |
| Nuclear Repulsion | 2685.89695362 | Eh |
| Electronic Energy | -4200.79798001 | Eh |
| One Electron Energy | -7409.94492234 | Eh |
| Two Electron Energy | 3209.14694233 | Eh |
| Potential Energy | -3024.05469417 | Eh |
| Kinetic Energy | 1509.15366779 | Eh |
| Virial Ratio | 2.00380833 | |
| Dispersion correction | -0.029959102 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.30263 | 19.34849 | 0.04586 |
| y | 14.84843 | -14.75465 | 0.09378 |
| z | -5.48329 | 5.41967 | -0.06362 |
| μ [Debye] | 0.31074 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90102638 | Eh |
| Final Single Point Energy | -1514.93098548 | |
| Nuclear Repulsion | 2685.89695362 | Eh |
| Dispersion correction | -0.029959102 | Eh |
Report data
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