GENERAL INFO
| Title: | Carbosulfan_CONF1028_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386832 |
| 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 | 1.659989 |
| S1 | N6 | 1.718184 |
| O2 | C7 | 1.450527 |
| O2 | C10 | 1.342186 |
| O3 | C23 | 1.351504 |
| O3 | C14 | 1.371388 |
| O4 | C23 | 1.199530 |
| N5 | C17 | 1.455981 |
| N5 | C18 | 1.461704 |
| N6 | C26 | 1.454980 |
| N6 | C23 | 1.366914 |
| C7 | C8 | 1.547969 |
| C7 | C11 | 1.514767 |
| C7 | C12 | 1.521563 |
| C8 | H27 | 1.094855 |
| C8 | C9 | 1.499932 |
| C8 | H28 | 1.091343 |
| C9 | C13 | 1.381229 |
| C9 | C10 | 1.384278 |
| C10 | C14 | 1.382954 |
| C11 | H30 | 1.090262 |
| C11 | H31 | 1.090318 |
| C11 | H29 | 1.090517 |
| C12 | H32 | 1.091029 |
| C12 | H34 | 1.090778 |
| C12 | H33 | 1.089889 |
| C13 | H35 | 1.082400 |
| C13 | C15 | 1.391205 |
| C14 | C16 | 1.384876 |
| C15 | C16 | 1.389232 |
| C15 | H36 | 1.081194 |
| C16 | H37 | 1.082049 |
| C17 | H38 | 1.099320 |
| C17 | H39 | 1.092210 |
| C17 | C19 | 1.521155 |
| C18 | C20 | 1.523915 |
| C18 | H40 | 1.096076 |
| C18 | H41 | 1.089143 |
| C19 | H42 | 1.094703 |
| C19 | H43 | 1.091941 |
| C19 | C21 | 1.524574 |
| C20 | C22 | 1.522285 |
| C20 | H45 | 1.095681 |
| C20 | H44 | 1.094845 |
| C21 | C24 | 1.522322 |
| C21 | H47 | 1.092756 |
| C21 | H46 | 1.092286 |
| C22 | C25 | 1.521399 |
| C22 | H48 | 1.092265 |
| C22 | H49 | 1.094248 |
| C24 | H50 | 1.090079 |
| C24 | H52 | 1.090778 |
| C24 | H51 | 1.091817 |
| C25 | H55 | 1.091452 |
| C25 | H53 | 1.090100 |
| C25 | H54 | 1.091691 |
| C26 | H58 | 1.088434 |
| C26 | H57 | 1.086122 |
| C26 | H56 | 1.091455 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90046839 | Eh |
| Nuclear Repulsion | 2771.72479544 | Eh |
| Electronic Energy | -4286.62526383 | Eh |
| One Electron Energy | -7581.46793309 | Eh |
| Two Electron Energy | 3294.84266926 | Eh |
| Potential Energy | -3024.04871439 | Eh |
| Kinetic Energy | 1509.14824600 | Eh |
| Virial Ratio | 2.00381157 | |
| Dispersion correction | -0.033278744 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.75442 | 21.79493 | 0.04052 |
| y | -2.90120 | 2.13355 | -0.76765 |
| z | -30.45766 | 29.51869 | -0.93898 |
| μ [Debye] | 3.08450 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90046839 | Eh |
| Final Single Point Energy | -1514.93374713 | |
| Nuclear Repulsion | 2771.72479544 | Eh |
| Dispersion correction | -0.033278744 | Eh |
Report data
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