GENERAL INFO
| Title: | Carbosulfan_CONF210_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386540 |
| 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 | 1.642847 |
| S1 | N6 | 1.733492 |
| O2 | C10 | 1.339597 |
| O2 | C7 | 1.462960 |
| O3 | C23 | 1.349369 |
| O3 | C14 | 1.374455 |
| O4 | C23 | 1.208598 |
| N5 | C18 | 1.459813 |
| N5 | C17 | 1.454958 |
| N6 | C26 | 1.454577 |
| N6 | C23 | 1.353907 |
| C7 | C8 | 1.550788 |
| C7 | C11 | 1.514714 |
| C7 | C12 | 1.517242 |
| C8 | H27 | 1.093079 |
| C8 | C9 | 1.497594 |
| C8 | H28 | 1.091823 |
| C9 | C10 | 1.383636 |
| C9 | C13 | 1.382896 |
| C10 | C14 | 1.384233 |
| C11 | H30 | 1.091275 |
| C11 | H29 | 1.090552 |
| C11 | H31 | 1.091572 |
| C12 | H32 | 1.090762 |
| C12 | H34 | 1.091743 |
| C12 | H33 | 1.091632 |
| C13 | H35 | 1.082774 |
| C13 | C15 | 1.392784 |
| C14 | C16 | 1.385166 |
| C15 | H36 | 1.081744 |
| C15 | C16 | 1.390365 |
| C16 | H37 | 1.082937 |
| C17 | H39 | 1.092372 |
| C17 | H38 | 1.095147 |
| C17 | C19 | 1.526744 |
| C18 | H40 | 1.094692 |
| C18 | H41 | 1.088918 |
| C18 | C20 | 1.523914 |
| C19 | H43 | 1.093426 |
| C19 | H42 | 1.093991 |
| C19 | C21 | 1.522535 |
| C20 | C22 | 1.522564 |
| C20 | H45 | 1.095067 |
| C20 | H44 | 1.094856 |
| C21 | C24 | 1.521063 |
| C21 | H46 | 1.094550 |
| C21 | H47 | 1.094644 |
| C22 | H48 | 1.093172 |
| C22 | C25 | 1.520918 |
| C22 | H49 | 1.094889 |
| C24 | H50 | 1.092237 |
| C24 | H51 | 1.091198 |
| C24 | H52 | 1.092023 |
| C25 | H54 | 1.091201 |
| C25 | H55 | 1.092052 |
| C25 | H53 | 1.092014 |
| C26 | H58 | 1.089939 |
| C26 | H57 | 1.089371 |
| C26 | H56 | 1.086331 |
Solvation input
| CPCM Dielectric | -0.02647890Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.92379044 | Eh |
| Nuclear Repulsion | 2796.89134855 | Eh |
| Electronic Energy | -4311.81513899 | Eh |
| One Electron Energy | -7632.84141154 | Eh |
| Two Electron Energy | 3321.02627255 | Eh |
| Potential Energy | -3024.02388028 | Eh |
| Kinetic Energy | 1509.10008984 | Eh |
| Virial Ratio | 2.00385906 | |
| Dispersion correction | -0.033454427 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.69722 | 18.47490 | -0.22232 |
| y | -8.75320 | 7.69086 | -1.06234 |
| z | -27.06113 | 25.19161 | -1.86952 |
| μ [Debye] | 5.49470 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.92379044 | Eh |
| Final Single Point Energy | -1514.95724486 | |
| CPCM Dielectric | -0.0264789 | Eh |
| Nuclear Repulsion | 2796.89134855 | Eh |
| Dispersion correction | -0.033454427 | Eh |
Report data
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