GENERAL INFO
| Title: | Carbosulfan_CONF15_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386802 |
| 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 | 1.721103 |
| S1 | N5 | 1.647024 |
| O2 | C10 | 1.340722 |
| O2 | C7 | 1.450658 |
| O3 | C14 | 1.368134 |
| O3 | C23 | 1.353052 |
| O4 | C23 | 1.198499 |
| N5 | C17 | 1.455533 |
| N5 | C18 | 1.458264 |
| N6 | C23 | 1.366813 |
| N6 | C26 | 1.454973 |
| C7 | C12 | 1.515543 |
| C7 | C8 | 1.551187 |
| C7 | C11 | 1.520639 |
| C8 | H27 | 1.092075 |
| C8 | C9 | 1.498974 |
| C8 | H28 | 1.093916 |
| C9 | C13 | 1.381994 |
| C9 | C10 | 1.383237 |
| C10 | C14 | 1.384385 |
| C11 | H30 | 1.090889 |
| C11 | H31 | 1.091771 |
| C11 | H29 | 1.091116 |
| C12 | H33 | 1.090045 |
| C12 | H34 | 1.090680 |
| C12 | H32 | 1.090324 |
| C13 | C15 | 1.390519 |
| C13 | H35 | 1.082415 |
| C14 | C16 | 1.384798 |
| C15 | C16 | 1.389512 |
| C15 | H36 | 1.081186 |
| C16 | H37 | 1.082081 |
| C17 | H39 | 1.091112 |
| C17 | H38 | 1.096910 |
| C17 | C19 | 1.526374 |
| C18 | H41 | 1.095662 |
| C18 | H40 | 1.094535 |
| C18 | C20 | 1.519724 |
| C19 | C21 | 1.520788 |
| C19 | H42 | 1.095264 |
| C19 | H43 | 1.094913 |
| C20 | H45 | 1.090381 |
| C20 | H44 | 1.094372 |
| C20 | C22 | 1.523795 |
| C21 | H47 | 1.092410 |
| C21 | H46 | 1.093896 |
| C21 | C24 | 1.521941 |
| C22 | H49 | 1.094921 |
| C22 | H48 | 1.094880 |
| C22 | C25 | 1.521032 |
| C24 | H51 | 1.092296 |
| C24 | H52 | 1.091424 |
| C24 | H50 | 1.090277 |
| C25 | H53 | 1.090932 |
| C25 | H54 | 1.091202 |
| C25 | H55 | 1.090050 |
| C26 | H57 | 1.090314 |
| C26 | H56 | 1.086270 |
| C26 | H58 | 1.089393 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89890550 | Eh |
| Nuclear Repulsion | 2873.91335951 | Eh |
| Electronic Energy | -4388.81226501 | Eh |
| One Electron Energy | -7785.77925708 | Eh |
| Two Electron Energy | 3396.96699207 | Eh |
| Potential Energy | -3024.03633839 | Eh |
| Kinetic Energy | 1509.13743290 | Eh |
| Virial Ratio | 2.00381773 | |
| Dispersion correction | -0.037251032 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.51623 | 9.37735 | -0.13888 |
| y | -13.12756 | 12.37570 | -0.75186 |
| z | -23.71684 | 22.48739 | -1.22945 |
| μ [Debye] | 3.68001 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.8989055 | Eh |
| Final Single Point Energy | -1514.93615653 | |
| Nuclear Repulsion | 2873.91335951 | Eh |
| Dispersion correction | -0.037251032 | Eh |
Report data
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