GENERAL INFO
| Title: | Carbosulfan_CONF1584_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386797 |
| 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 | 1.664066 |
| S1 | N6 | 1.715982 |
| O2 | C10 | 1.342162 |
| O2 | C7 | 1.449677 |
| O3 | C14 | 1.371107 |
| O3 | C23 | 1.351081 |
| O4 | C23 | 1.199472 |
| N5 | C18 | 1.460767 |
| N5 | C17 | 1.457760 |
| N6 | C23 | 1.369055 |
| N6 | C26 | 1.455766 |
| C7 | C8 | 1.547915 |
| C7 | C11 | 1.514823 |
| C7 | C12 | 1.521408 |
| C8 | H28 | 1.091352 |
| C8 | H27 | 1.094855 |
| C8 | C9 | 1.499318 |
| C9 | C10 | 1.384266 |
| C9 | C13 | 1.381140 |
| C10 | C14 | 1.382764 |
| C11 | H31 | 1.090704 |
| C11 | H29 | 1.090705 |
| C11 | H30 | 1.090415 |
| C12 | H32 | 1.090871 |
| C12 | H34 | 1.089920 |
| C12 | H33 | 1.090921 |
| C13 | C15 | 1.391174 |
| C13 | H35 | 1.082399 |
| C14 | C16 | 1.385129 |
| C15 | C16 | 1.389172 |
| C15 | H36 | 1.081238 |
| C16 | H37 | 1.082038 |
| C17 | H39 | 1.092868 |
| C17 | H38 | 1.099663 |
| C17 | C19 | 1.519055 |
| C18 | H41 | 1.087657 |
| C18 | C20 | 1.523549 |
| C18 | H40 | 1.097815 |
| C19 | H42 | 1.093218 |
| C19 | H43 | 1.093538 |
| C19 | C21 | 1.523932 |
| C20 | C22 | 1.526714 |
| C20 | H45 | 1.093581 |
| C20 | H44 | 1.093823 |
| C21 | C24 | 1.521773 |
| C21 | H46 | 1.094380 |
| C21 | H47 | 1.094425 |
| C22 | C25 | 1.523839 |
| C22 | H48 | 1.094835 |
| C22 | H49 | 1.092795 |
| C24 | H50 | 1.091111 |
| C24 | H52 | 1.090931 |
| C24 | H51 | 1.090056 |
| C25 | H55 | 1.090320 |
| C25 | H53 | 1.091490 |
| C25 | H54 | 1.090584 |
| C26 | H56 | 1.089232 |
| C26 | H58 | 1.086376 |
| C26 | H57 | 1.090950 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90032165 | Eh |
| Nuclear Repulsion | 2769.00388007 | Eh |
| Electronic Energy | -4283.90420172 | Eh |
| One Electron Energy | -7575.93763807 | Eh |
| Two Electron Energy | 3292.03343635 | Eh |
| Potential Energy | -3024.04359983 | Eh |
| Kinetic Energy | 1509.14327818 | Eh |
| Virial Ratio | 2.00381478 | |
| Dispersion correction | -0.033024728 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.94272 | 19.04188 | 0.09916 |
| y | -9.17006 | 8.54892 | -0.62113 |
| z | -27.49342 | 26.39559 | -1.09783 |
| μ [Debye] | 3.21602 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90032165 | Eh |
| Final Single Point Energy | -1514.93334638 | |
| Nuclear Repulsion | 2769.00388007 | Eh |
| Dispersion correction | -0.033024728 | Eh |
Report data
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