GENERAL INFO
| Title: | Carbosulfan_CONF116_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386824 |
| 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 | 1.646173 |
| S1 | N6 | 1.718735 |
| O2 | C7 | 1.450401 |
| O2 | C10 | 1.341353 |
| O3 | C23 | 1.352184 |
| O3 | C14 | 1.370764 |
| O4 | C23 | 1.199466 |
| N5 | C18 | 1.453029 |
| N5 | C17 | 1.457215 |
| N6 | C26 | 1.453804 |
| N6 | C23 | 1.366159 |
| C7 | C11 | 1.521105 |
| C7 | C12 | 1.514878 |
| C7 | C8 | 1.549018 |
| C8 | C9 | 1.499557 |
| C8 | H27 | 1.091441 |
| C8 | H28 | 1.094629 |
| C9 | C13 | 1.381420 |
| C9 | C10 | 1.383709 |
| C10 | C14 | 1.382721 |
| C11 | H29 | 1.090498 |
| C11 | H31 | 1.090894 |
| C11 | H30 | 1.090857 |
| C12 | H34 | 1.090331 |
| C12 | H33 | 1.090352 |
| C12 | H32 | 1.090794 |
| C13 | H35 | 1.082415 |
| C13 | C15 | 1.391168 |
| C14 | C16 | 1.384649 |
| C15 | H36 | 1.081160 |
| C15 | C16 | 1.389309 |
| C16 | H37 | 1.082078 |
| C17 | C19 | 1.525234 |
| C17 | H39 | 1.094486 |
| C17 | H38 | 1.088193 |
| C18 | C20 | 1.524213 |
| C18 | H41 | 1.093881 |
| C18 | H40 | 1.093460 |
| C19 | H43 | 1.095110 |
| C19 | H42 | 1.095677 |
| C19 | C21 | 1.522662 |
| C20 | H45 | 1.092653 |
| C20 | C22 | 1.522125 |
| C20 | H44 | 1.095473 |
| C21 | C24 | 1.521975 |
| C21 | H47 | 1.094054 |
| C21 | H46 | 1.092876 |
| C22 | H48 | 1.092181 |
| C22 | H49 | 1.095301 |
| C22 | C25 | 1.522364 |
| C24 | H52 | 1.090124 |
| C24 | H51 | 1.091485 |
| C24 | H50 | 1.091358 |
| C25 | H54 | 1.090891 |
| C25 | H53 | 1.091315 |
| C25 | H55 | 1.091523 |
| C26 | H58 | 1.091034 |
| C26 | H56 | 1.089436 |
| C26 | H57 | 1.086301 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89951837 | Eh |
| Nuclear Repulsion | 2818.60923650 | Eh |
| Electronic Energy | -4333.50875488 | Eh |
| One Electron Energy | -7675.28529457 | Eh |
| Two Electron Energy | 3341.77653969 | Eh |
| Potential Energy | -3024.04531503 | Eh |
| Kinetic Energy | 1509.14579665 | Eh |
| Virial Ratio | 2.00381257 | |
| Dispersion correction | -0.034770683 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.31700 | 10.35491 | 0.03791 |
| y | 0.09211 | -0.59415 | -0.50204 |
| z | -28.11516 | 26.96001 | -1.15515 |
| μ [Debye] | 3.20292 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89951837 | Eh |
| Final Single Point Energy | -1514.93428906 | |
| Nuclear Repulsion | 2818.6092365 | Eh |
| Dispersion correction | -0.034770683 | Eh |
Report data
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