GENERAL INFO
| Title: | Carbosulfan_CONF148_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/310275 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H32N2O3S |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N6 | 1.718494 |
| S1 | N5 | 1.649869 |
| O2 | C7 | 1.450237 |
| O2 | C10 | 1.341038 |
| O3 | C14 | 1.371192 |
| O3 | C23 | 1.351138 |
| O4 | C23 | 1.199509 |
| N5 | C17 | 1.454877 |
| N5 | C18 | 1.454445 |
| N6 | C26 | 1.453584 |
| N6 | C23 | 1.369641 |
| C7 | C8 | 1.547367 |
| C7 | C11 | 1.520856 |
| C7 | C12 | 1.515019 |
| C8 | C9 | 1.498931 |
| C8 | H28 | 1.094782 |
| C8 | H27 | 1.091485 |
| C9 | C10 | 1.385314 |
| C9 | C13 | 1.380839 |
| C10 | C14 | 1.383735 |
| C11 | H31 | 1.090967 |
| C11 | H29 | 1.090768 |
| C11 | H30 | 1.089813 |
| C12 | H34 | 1.090784 |
| C12 | H33 | 1.090505 |
| C12 | H32 | 1.090409 |
| C13 | C15 | 1.390865 |
| C13 | H35 | 1.082452 |
| C14 | C16 | 1.385753 |
| C15 | C16 | 1.388636 |
| C15 | H36 | 1.081185 |
| C16 | H37 | 1.082124 |
| C17 | C19 | 1.524096 |
| C17 | H38 | 1.097824 |
| C17 | H39 | 1.089798 |
| C18 | C20 | 1.521812 |
| C18 | H41 | 1.097215 |
| C18 | H40 | 1.093962 |
| C19 | C21 | 1.526940 |
| C19 | H42 | 1.094174 |
| C19 | H43 | 1.090588 |
| C20 | C22 | 1.525512 |
| C20 | H45 | 1.094676 |
| C20 | H44 | 1.092552 |
| C21 | C24 | 1.523730 |
| C21 | H47 | 1.094915 |
| C21 | H46 | 1.092920 |
| C22 | C25 | 1.522145 |
| C22 | H49 | 1.092847 |
| C22 | H48 | 1.091905 |
| C24 | H50 | 1.090527 |
| C24 | H51 | 1.090279 |
| C24 | H52 | 1.090165 |
| C25 | H55 | 1.091955 |
| C25 | H54 | 1.090701 |
| C25 | H53 | 1.090098 |
| C26 | H56 | 1.090100 |
| C26 | H57 | 1.089832 |
| C26 | H58 | 1.086000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89909455 | Eh |
| Nuclear Repulsion | 2790.28286936 | Eh |
| Electronic Energy | -4305.18196391 | Eh |
| One Electron Energy | -7618.73927717 | Eh |
| Two Electron Energy | 3313.55731326 | Eh |
| Potential Energy | -3024.04886696 | Eh |
| Kinetic Energy | 1509.14977241 | Eh |
| Virial Ratio | 2.00380964 | |
| Dispersion correction | -0.034395456 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.17079 | 23.60770 | -0.56310 |
| y | -3.89388 | 3.15445 | -0.73943 |
| z | -16.97064 | 16.43826 | -0.53238 |
| μ [Debye] | 2.72253 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89909455 | Eh |
| Nuclear Repulsion | 2790.28286936 | Eh |
| Dispersion correction | -0.034395456 | Eh |
Report data
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