GENERAL INFO
| Title: | Carbosulfan_CONF1106_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386826 |
| 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 | N6 | 1.717134 |
| S1 | N5 | 1.664960 |
| O2 | C10 | 1.342428 |
| O2 | C7 | 1.450837 |
| O3 | C23 | 1.350115 |
| O3 | C14 | 1.369782 |
| O4 | C23 | 1.199347 |
| N5 | C18 | 1.458144 |
| N5 | C17 | 1.463210 |
| N6 | C26 | 1.455336 |
| N6 | C23 | 1.367719 |
| C7 | C8 | 1.546480 |
| C7 | C12 | 1.514019 |
| C7 | C11 | 1.521522 |
| C8 | H27 | 1.091231 |
| C8 | C9 | 1.499628 |
| C8 | H28 | 1.095058 |
| C9 | C10 | 1.384793 |
| C9 | C13 | 1.380865 |
| C10 | C14 | 1.382819 |
| C11 | H30 | 1.089799 |
| C11 | H29 | 1.090822 |
| C11 | H31 | 1.090896 |
| C12 | H34 | 1.090327 |
| C12 | H33 | 1.090621 |
| C12 | H32 | 1.090363 |
| C13 | H35 | 1.082406 |
| C13 | C15 | 1.391283 |
| C14 | C16 | 1.385511 |
| C15 | H36 | 1.081207 |
| C15 | C16 | 1.388852 |
| C16 | H37 | 1.082135 |
| C17 | H38 | 1.095749 |
| C17 | H39 | 1.094538 |
| C17 | C19 | 1.521553 |
| C18 | H40 | 1.093981 |
| C18 | C20 | 1.520709 |
| C18 | H41 | 1.098377 |
| C19 | H42 | 1.091374 |
| C19 | H43 | 1.093265 |
| C19 | C21 | 1.527318 |
| C20 | H45 | 1.092521 |
| C20 | H44 | 1.092675 |
| C20 | C22 | 1.526921 |
| C21 | C24 | 1.523097 |
| C21 | H46 | 1.094953 |
| C21 | H47 | 1.092842 |
| C22 | C25 | 1.524135 |
| C22 | H49 | 1.092603 |
| C22 | H48 | 1.094430 |
| C24 | H51 | 1.091025 |
| C24 | H50 | 1.090629 |
| C24 | H52 | 1.090467 |
| C25 | H53 | 1.090104 |
| C25 | H54 | 1.090269 |
| C25 | H55 | 1.091933 |
| C26 | H56 | 1.089548 |
| C26 | H58 | 1.091742 |
| C26 | H57 | 1.086628 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89884764 | Eh |
| Nuclear Repulsion | 2804.73795811 | Eh |
| Electronic Energy | -4319.63680575 | Eh |
| One Electron Energy | -7647.59480587 | Eh |
| Two Electron Energy | 3327.95800012 | Eh |
| Potential Energy | -3024.03993002 | Eh |
| Kinetic Energy | 1509.14108238 | Eh |
| Virial Ratio | 2.00381526 | |
| Dispersion correction | -0.034485205 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.45366 | 8.36541 | -0.08825 |
| y | 0.01791 | -0.61801 | -0.60010 |
| z | -27.33586 | 26.34179 | -0.99406 |
| μ [Debye] | 2.95994 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89884764 | Eh |
| Final Single Point Energy | -1514.93333284 | |
| Nuclear Repulsion | 2804.73795811 | Eh |
| Dispersion correction | -0.034485205 | Eh |
Report data
This HTML file
