GENERAL INFO
| Title: | Carbosulfan_CONF1472_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/310277 |
| 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 | 1.715289 |
| S1 | N5 | 1.660151 |
| O2 | C7 | 1.450158 |
| O2 | C10 | 1.339028 |
| O3 | C14 | 1.371813 |
| O3 | C23 | 1.349388 |
| O4 | C23 | 1.199389 |
| N5 | C17 | 1.459553 |
| N5 | C18 | 1.456292 |
| N6 | C26 | 1.455754 |
| N6 | C23 | 1.369068 |
| C7 | C8 | 1.548467 |
| C7 | C12 | 1.521352 |
| C7 | C11 | 1.514769 |
| C8 | C9 | 1.499083 |
| C8 | H27 | 1.094697 |
| C8 | H28 | 1.091407 |
| C9 | C10 | 1.385072 |
| C9 | C13 | 1.380891 |
| C10 | C14 | 1.382053 |
| C11 | H29 | 1.090395 |
| C11 | H31 | 1.090293 |
| C11 | H30 | 1.090281 |
| C12 | H33 | 1.090975 |
| C12 | H32 | 1.090871 |
| C12 | H34 | 1.089946 |
| C13 | C15 | 1.391375 |
| C13 | H35 | 1.082407 |
| C14 | C16 | 1.385109 |
| C15 | C16 | 1.388949 |
| C15 | H36 | 1.081185 |
| C16 | H37 | 1.082464 |
| C17 | C19 | 1.523572 |
| C17 | H39 | 1.098138 |
| C17 | H38 | 1.088739 |
| C18 | C20 | 1.521675 |
| C18 | H41 | 1.099317 |
| C18 | H40 | 1.092335 |
| C19 | C21 | 1.522421 |
| C19 | H42 | 1.095284 |
| C19 | H43 | 1.094864 |
| C20 | C22 | 1.524649 |
| C20 | H45 | 1.094642 |
| C20 | H44 | 1.092144 |
| C21 | C24 | 1.521226 |
| C21 | H47 | 1.094192 |
| C21 | H46 | 1.092497 |
| C22 | C25 | 1.521781 |
| C22 | H49 | 1.092735 |
| C22 | H48 | 1.092176 |
| C24 | H52 | 1.091643 |
| C24 | H51 | 1.091375 |
| C24 | H50 | 1.090100 |
| C25 | H53 | 1.091850 |
| C25 | H55 | 1.090370 |
| C25 | H54 | 1.090093 |
| C26 | H58 | 1.090238 |
| C26 | H56 | 1.089301 |
| C26 | H57 | 1.085643 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90030902 | Eh |
| Nuclear Repulsion | 2693.40999127 | Eh |
| Electronic Energy | -4208.31030029 | Eh |
| One Electron Energy | -7424.93882434 | Eh |
| Two Electron Energy | 3216.62852405 | Eh |
| Potential Energy | -3024.05889663 | Eh |
| Kinetic Energy | 1509.15858761 | Eh |
| Virial Ratio | 2.00380458 | |
| Dispersion correction | -0.031278101 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.70461 | 22.68658 | -0.01803 |
| y | 12.67204 | -12.72937 | -0.05732 |
| z | -15.76350 | 15.56821 | -0.19529 |
| μ [Debye] | 0.51936 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90030902 | Eh |
| Nuclear Repulsion | 2693.40999127 | Eh |
| Dispersion correction | -0.031278101 | Eh |
Report data
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