GENERAL INFO
| Title: | Carbosulfan_CONF19_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386778 |
| 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 | 1.645429 |
| S1 | N6 | 1.721637 |
| O2 | C10 | 1.342425 |
| O2 | C7 | 1.451565 |
| O3 | C14 | 1.369701 |
| O3 | C23 | 1.352353 |
| O4 | C23 | 1.199897 |
| N5 | C18 | 1.459118 |
| N5 | C17 | 1.454807 |
| N6 | C23 | 1.364961 |
| N6 | C26 | 1.454835 |
| C7 | C8 | 1.549093 |
| C7 | C11 | 1.514779 |
| C7 | C12 | 1.520897 |
| C8 | H27 | 1.094798 |
| C8 | H28 | 1.091607 |
| C8 | C9 | 1.498652 |
| C9 | C13 | 1.381483 |
| C9 | C10 | 1.383238 |
| C10 | C14 | 1.382273 |
| C11 | H31 | 1.090781 |
| C11 | H30 | 1.090345 |
| C11 | H29 | 1.090448 |
| C12 | H34 | 1.090859 |
| C12 | H32 | 1.090859 |
| C12 | H33 | 1.090447 |
| C13 | C15 | 1.390973 |
| C13 | H35 | 1.082342 |
| C14 | C16 | 1.384642 |
| C15 | C16 | 1.389260 |
| C15 | H36 | 1.081210 |
| C16 | H37 | 1.082108 |
| C17 | H38 | 1.097193 |
| C17 | H39 | 1.091151 |
| C17 | C19 | 1.526589 |
| C18 | C20 | 1.521640 |
| C18 | H41 | 1.094396 |
| C18 | H40 | 1.095133 |
| C19 | C21 | 1.520705 |
| C19 | H42 | 1.095214 |
| C19 | H43 | 1.094582 |
| C20 | H44 | 1.093659 |
| C20 | H45 | 1.091121 |
| C20 | C22 | 1.527830 |
| C21 | H47 | 1.092349 |
| C21 | H46 | 1.093606 |
| C21 | C24 | 1.521715 |
| C22 | H48 | 1.094982 |
| C22 | C25 | 1.524161 |
| C22 | H49 | 1.092889 |
| C24 | H52 | 1.091526 |
| C24 | H50 | 1.091198 |
| C24 | H51 | 1.090382 |
| C25 | H55 | 1.091085 |
| C25 | H53 | 1.090641 |
| C25 | H54 | 1.090602 |
| C26 | H57 | 1.090060 |
| C26 | H56 | 1.085907 |
| C26 | H58 | 1.089027 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89856439 | Eh |
| Nuclear Repulsion | 2880.18922882 | Eh |
| Electronic Energy | -4395.08779321 | Eh |
| One Electron Energy | -7798.48885776 | Eh |
| Two Electron Energy | 3403.40106455 | Eh |
| Potential Energy | -3024.03711188 | Eh |
| Kinetic Energy | 1509.13854748 | Eh |
| Virial Ratio | 2.00381676 | |
| Dispersion correction | -0.037743704 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.27953 | 10.18411 | -0.09542 |
| y | -14.81384 | 14.17706 | -0.63678 |
| z | -22.77233 | 21.67541 | -1.09693 |
| μ [Debye] | 3.23302 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89856439 | Eh |
| Final Single Point Energy | -1514.9363081 | |
| Nuclear Repulsion | 2880.18922882 | Eh |
| Dispersion correction | -0.037743704 | Eh |
Report data
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