GENERAL INFO
| Title: | Carbosulfan_CONF2671_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386518 |
| 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 | 1.721500 |
| S1 | N5 | 1.664324 |
| O2 | C10 | 1.340302 |
| O2 | C7 | 1.463559 |
| O3 | C23 | 1.345694 |
| O3 | C14 | 1.375844 |
| O4 | C23 | 1.208430 |
| N5 | C17 | 1.462780 |
| N5 | C18 | 1.463776 |
| N6 | C23 | 1.358349 |
| N6 | C26 | 1.457782 |
| C7 | C11 | 1.512879 |
| C7 | C8 | 1.547287 |
| C7 | C12 | 1.518744 |
| C8 | H28 | 1.091002 |
| C8 | C9 | 1.498264 |
| C8 | H27 | 1.094032 |
| C9 | C10 | 1.385548 |
| C9 | C13 | 1.382179 |
| C10 | C14 | 1.382897 |
| C11 | H29 | 1.090562 |
| C11 | H31 | 1.091297 |
| C11 | H30 | 1.091026 |
| C12 | H32 | 1.091147 |
| C12 | H33 | 1.092097 |
| C12 | H34 | 1.090726 |
| C13 | H35 | 1.082790 |
| C13 | C15 | 1.393412 |
| C14 | C16 | 1.385891 |
| C15 | H36 | 1.081745 |
| C15 | C16 | 1.389752 |
| C16 | H37 | 1.083140 |
| C17 | H39 | 1.092752 |
| C17 | H38 | 1.098500 |
| C17 | C19 | 1.518831 |
| C18 | H40 | 1.091989 |
| C18 | H41 | 1.098917 |
| C18 | C20 | 1.519703 |
| C19 | H43 | 1.094173 |
| C19 | H42 | 1.091813 |
| C19 | C21 | 1.524008 |
| C20 | H44 | 1.094501 |
| C20 | H45 | 1.091653 |
| C20 | C22 | 1.527055 |
| C21 | H46 | 1.094625 |
| C21 | C24 | 1.520246 |
| C21 | H47 | 1.094221 |
| C22 | H48 | 1.092873 |
| C22 | H49 | 1.094590 |
| C22 | C25 | 1.522257 |
| C24 | H50 | 1.091893 |
| C24 | H52 | 1.091057 |
| C24 | H51 | 1.092056 |
| C25 | H53 | 1.091014 |
| C25 | H54 | 1.091170 |
| C25 | H55 | 1.092223 |
| C26 | H58 | 1.090424 |
| C26 | H56 | 1.089671 |
| C26 | H57 | 1.085831 |
Solvation input
| CPCM Dielectric | -0.02773302Eh |
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 | -1514.92520628 | Eh |
| Nuclear Repulsion | 2693.10041112 | Eh |
| Electronic Energy | -4208.02561740 | Eh |
| One Electron Energy | -7425.46231165 | Eh |
| Two Electron Energy | 3217.43669425 | Eh |
| Potential Energy | -3024.02266736 | Eh |
| Kinetic Energy | 1509.09746108 | Eh |
| Virial Ratio | 2.00386174 | |
| Dispersion correction | -0.030283460 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.74692 | 14.61954 | -0.12738 |
| y | 15.07116 | -15.03179 | 0.03937 |
| z | -8.02080 | 7.88551 | -0.13529 |
| μ [Debye] | 0.48280 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.92520628 | Eh |
| Final Single Point Energy | -1514.95548974 | |
| CPCM Dielectric | -0.02773302 | Eh |
| Nuclear Repulsion | 2693.10041112 | Eh |
| Dispersion correction | -0.030283460 | Eh |
Report data
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