GENERAL INFO
| Title: | Carbosulfan_CONF168_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386787 |
| 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 | 1.653369 |
| S1 | N6 | 1.718632 |
| O2 | C10 | 1.342011 |
| O2 | C7 | 1.450387 |
| O3 | C23 | 1.352206 |
| O3 | C14 | 1.371021 |
| O4 | C23 | 1.199776 |
| N5 | C18 | 1.452334 |
| N5 | C17 | 1.460779 |
| N6 | C26 | 1.455068 |
| N6 | C23 | 1.365787 |
| C7 | C12 | 1.514778 |
| C7 | C8 | 1.548819 |
| C7 | C11 | 1.521207 |
| C8 | H28 | 1.094695 |
| C8 | H27 | 1.091418 |
| C8 | C9 | 1.499805 |
| C9 | C10 | 1.383451 |
| C9 | C13 | 1.381654 |
| C10 | C14 | 1.382425 |
| C11 | H29 | 1.090938 |
| C11 | H30 | 1.090165 |
| C11 | H31 | 1.090973 |
| C12 | H33 | 1.090469 |
| C12 | H34 | 1.090260 |
| C12 | H32 | 1.090757 |
| C13 | H35 | 1.082391 |
| C13 | C15 | 1.391206 |
| C14 | C16 | 1.384302 |
| C15 | C16 | 1.389492 |
| C15 | H36 | 1.081196 |
| C16 | H37 | 1.082102 |
| C17 | C19 | 1.519794 |
| C17 | H39 | 1.095345 |
| C17 | H38 | 1.094076 |
| C18 | C20 | 1.527299 |
| C18 | H40 | 1.091170 |
| C18 | H41 | 1.096843 |
| C19 | H43 | 1.092155 |
| C19 | C21 | 1.522949 |
| C19 | H42 | 1.094524 |
| C20 | H44 | 1.093046 |
| C20 | C22 | 1.526250 |
| C20 | H45 | 1.093674 |
| C21 | H46 | 1.094881 |
| C21 | H47 | 1.092149 |
| C21 | C24 | 1.521810 |
| C22 | C25 | 1.523838 |
| C22 | H49 | 1.094672 |
| C22 | H48 | 1.092605 |
| C24 | H51 | 1.091185 |
| C24 | H50 | 1.090245 |
| C24 | H52 | 1.091423 |
| C25 | H53 | 1.091639 |
| C25 | H55 | 1.090091 |
| C25 | H54 | 1.090415 |
| C26 | H57 | 1.090867 |
| C26 | H58 | 1.089924 |
| C26 | H56 | 1.086456 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90080216 | Eh |
| Nuclear Repulsion | 2792.01532729 | Eh |
| Electronic Energy | -4306.91612945 | Eh |
| One Electron Energy | -7622.09787984 | Eh |
| Two Electron Energy | 3315.18175039 | Eh |
| Potential Energy | -3024.04449526 | Eh |
| Kinetic Energy | 1509.14369310 | Eh |
| Virial Ratio | 2.00381482 | |
| Dispersion correction | -0.032892154 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.85478 | 10.11965 | 0.26487 |
| y | 3.61168 | -4.04075 | -0.42906 |
| z | -27.27866 | 26.05094 | -1.22772 |
| μ [Debye] | 3.37357 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90080216 | Eh |
| Final Single Point Energy | -1514.93369431 | |
| Nuclear Repulsion | 2792.01532729 | Eh |
| Dispersion correction | -0.032892154 | Eh |
Report data
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