GENERAL INFO
| Title: | Carbosulfan_CONF1364_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386810 |
| 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 | 1.715117 |
| S1 | N5 | 1.668903 |
| O2 | C10 | 1.341459 |
| O2 | C7 | 1.450428 |
| O3 | C23 | 1.350326 |
| O3 | C14 | 1.371917 |
| O4 | C23 | 1.199514 |
| N5 | C17 | 1.462104 |
| N5 | C18 | 1.459285 |
| N6 | C26 | 1.455850 |
| N6 | C23 | 1.368977 |
| C7 | C11 | 1.521155 |
| C7 | C12 | 1.515317 |
| C7 | C8 | 1.548721 |
| C8 | H27 | 1.091500 |
| C8 | C9 | 1.499451 |
| C8 | H28 | 1.094834 |
| C9 | C13 | 1.381308 |
| C9 | C10 | 1.384222 |
| C10 | C14 | 1.382660 |
| C11 | H30 | 1.089947 |
| C11 | H29 | 1.090885 |
| C11 | H31 | 1.090968 |
| C12 | H33 | 1.090632 |
| C12 | H34 | 1.090906 |
| C12 | H32 | 1.090419 |
| C13 | H35 | 1.082476 |
| C13 | C15 | 1.391052 |
| C14 | C16 | 1.385134 |
| C15 | H36 | 1.081306 |
| C15 | C16 | 1.389070 |
| C16 | H37 | 1.082076 |
| C17 | H39 | 1.092750 |
| C17 | H38 | 1.097314 |
| C17 | C19 | 1.520003 |
| C18 | H40 | 1.094151 |
| C18 | H41 | 1.098628 |
| C18 | C20 | 1.520844 |
| C19 | C21 | 1.526213 |
| C19 | H43 | 1.094213 |
| C19 | H42 | 1.090888 |
| C20 | H45 | 1.092747 |
| C20 | H44 | 1.092937 |
| C20 | C22 | 1.526971 |
| C21 | H47 | 1.093070 |
| C21 | H46 | 1.092516 |
| C21 | C24 | 1.523749 |
| C22 | H49 | 1.092648 |
| C22 | H48 | 1.094606 |
| C22 | C25 | 1.524311 |
| C24 | H52 | 1.091819 |
| C24 | H50 | 1.090571 |
| C24 | H51 | 1.091271 |
| C25 | H55 | 1.090087 |
| C25 | H54 | 1.092003 |
| C25 | H53 | 1.090563 |
| C26 | H56 | 1.089108 |
| C26 | H58 | 1.091234 |
| C26 | H57 | 1.086500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89948167 | Eh |
| Nuclear Repulsion | 2789.24850347 | Eh |
| Electronic Energy | -4304.14798515 | Eh |
| One Electron Energy | -7616.54046875 | Eh |
| Two Electron Energy | 3312.39248360 | Eh |
| Potential Energy | -3024.03441345 | Eh |
| Kinetic Energy | 1509.13493177 | Eh |
| Virial Ratio | 2.00381977 | |
| Dispersion correction | -0.033615618 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.19466 | 12.08727 | -0.10740 |
| y | -1.00281 | 0.36828 | -0.63452 |
| z | -29.43648 | 28.50757 | -0.92890 |
| μ [Debye] | 2.87236 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89948167 | Eh |
| Final Single Point Energy | -1514.93309729 | |
| Nuclear Repulsion | 2789.24850347 | Eh |
| Dispersion correction | -0.033615618 | Eh |
Report data
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