GENERAL INFO
| Title: | Carbosulfan_CONF59_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386701 |
| 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 | 1.645610 |
| S1 | N6 | 1.718780 |
| O2 | C7 | 1.450403 |
| O2 | C10 | 1.341566 |
| O3 | C14 | 1.370924 |
| O3 | C23 | 1.353268 |
| O4 | C23 | 1.199519 |
| N5 | C18 | 1.452667 |
| N5 | C17 | 1.457356 |
| N6 | C26 | 1.453608 |
| N6 | C23 | 1.366186 |
| C7 | C11 | 1.521352 |
| C7 | C12 | 1.514974 |
| C7 | C8 | 1.549129 |
| C8 | C9 | 1.499986 |
| C8 | H28 | 1.094784 |
| C8 | H27 | 1.091584 |
| C9 | C13 | 1.381648 |
| C9 | C10 | 1.383362 |
| C10 | C14 | 1.382321 |
| C11 | H31 | 1.090527 |
| C11 | H30 | 1.090870 |
| C11 | H29 | 1.090854 |
| C12 | H33 | 1.090419 |
| C12 | H34 | 1.090353 |
| C12 | H32 | 1.090809 |
| C13 | H35 | 1.082406 |
| C13 | C15 | 1.391296 |
| C14 | C16 | 1.384496 |
| C15 | H36 | 1.081285 |
| C15 | C16 | 1.389507 |
| C16 | H37 | 1.082025 |
| C17 | H39 | 1.093736 |
| C17 | H38 | 1.087099 |
| C17 | C19 | 1.525655 |
| C18 | H40 | 1.093227 |
| C18 | C20 | 1.524524 |
| C18 | H41 | 1.094051 |
| C19 | C21 | 1.525001 |
| C19 | H43 | 1.095135 |
| C19 | H42 | 1.094816 |
| C20 | C22 | 1.522430 |
| C20 | H44 | 1.095381 |
| C20 | H45 | 1.092768 |
| C21 | C24 | 1.523190 |
| C21 | H47 | 1.093448 |
| C21 | H46 | 1.093087 |
| C22 | H48 | 1.092311 |
| C22 | H49 | 1.095284 |
| C22 | C25 | 1.522411 |
| C24 | H52 | 1.091908 |
| C24 | H50 | 1.090181 |
| C24 | H51 | 1.089872 |
| C25 | H54 | 1.090908 |
| C25 | H53 | 1.091218 |
| C25 | H55 | 1.091541 |
| C26 | H56 | 1.090991 |
| C26 | H57 | 1.089337 |
| C26 | H58 | 1.086338 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89886932 | Eh |
| Nuclear Repulsion | 2855.61426723 | Eh |
| Electronic Energy | -4370.51313655 | Eh |
| One Electron Energy | -7749.31362286 | Eh |
| Two Electron Energy | 3378.80048631 | Eh |
| Potential Energy | -3024.04711333 | Eh |
| Kinetic Energy | 1509.14824402 | Eh |
| Virial Ratio | 2.00381051 | |
| Dispersion correction | -0.036197386 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.64299 | 5.73320 | 0.09021 |
| y | 2.02265 | -2.43018 | -0.40753 |
| z | -26.06907 | 24.85171 | -1.21736 |
| μ [Debye] | 3.27112 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89886932 | Eh |
| Final Single Point Energy | -1514.9350667 | |
| Nuclear Repulsion | 2855.61426723 | Eh |
| Dispersion correction | -0.036197386 | Eh |
Report data
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