GENERAL INFO
| Title: | Carbosulfan_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386404 |
| 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 | 1.650787 |
| S1 | N6 | 1.732307 |
| O2 | C10 | 1.341419 |
| O2 | C7 | 1.462020 |
| O3 | C14 | 1.374716 |
| O3 | C23 | 1.348685 |
| O4 | C23 | 1.208640 |
| N5 | C17 | 1.462261 |
| N5 | C18 | 1.456917 |
| N6 | C23 | 1.354430 |
| N6 | C26 | 1.454617 |
| C7 | C8 | 1.548108 |
| C7 | C11 | 1.514406 |
| C7 | C12 | 1.518743 |
| C8 | H27 | 1.093782 |
| C8 | H28 | 1.091231 |
| C8 | C9 | 1.498218 |
| C9 | C10 | 1.383996 |
| C9 | C13 | 1.382761 |
| C10 | C14 | 1.383668 |
| C11 | H30 | 1.091316 |
| C11 | H29 | 1.090487 |
| C11 | H31 | 1.091589 |
| C12 | H32 | 1.091849 |
| C12 | H33 | 1.090816 |
| C12 | H34 | 1.091433 |
| C13 | H35 | 1.082799 |
| C13 | C15 | 1.392945 |
| C14 | C16 | 1.385169 |
| C15 | C16 | 1.390405 |
| C15 | H36 | 1.081816 |
| C16 | H37 | 1.082902 |
| C17 | C19 | 1.520619 |
| C17 | H38 | 1.094762 |
| C17 | H39 | 1.092576 |
| C18 | H40 | 1.095692 |
| C18 | H41 | 1.092211 |
| C18 | C20 | 1.526488 |
| C19 | H43 | 1.092493 |
| C19 | H42 | 1.093626 |
| C19 | C21 | 1.526856 |
| C20 | H44 | 1.094668 |
| C20 | C22 | 1.522537 |
| C20 | H45 | 1.093893 |
| C21 | C24 | 1.523255 |
| C21 | H46 | 1.093046 |
| C21 | H47 | 1.094575 |
| C22 | C25 | 1.521006 |
| C22 | H49 | 1.094608 |
| C22 | H48 | 1.094425 |
| C24 | H51 | 1.092013 |
| C24 | H52 | 1.091184 |
| C24 | H50 | 1.091244 |
| C25 | H54 | 1.092142 |
| C25 | H53 | 1.091054 |
| C25 | H55 | 1.092140 |
| C26 | H57 | 1.088277 |
| C26 | H58 | 1.090857 |
| C26 | H56 | 1.086642 |
Solvation input
| CPCM Dielectric | -0.02573633Eh |
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 | -1514.92384886 | Eh |
| Nuclear Repulsion | 2863.54429722 | Eh |
| Electronic Energy | -4378.46814608 | Eh |
| One Electron Energy | -7766.18281291 | Eh |
| Two Electron Energy | 3387.71466684 | Eh |
| Potential Energy | -3024.02084095 | Eh |
| Kinetic Energy | 1509.09699209 | Eh |
| Virial Ratio | 2.00386115 | |
| Dispersion correction | -0.036564541 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.15871 | 13.74118 | -0.41753 |
| y | -18.67385 | 17.37835 | -1.29550 |
| z | -19.36338 | 17.72928 | -1.63410 |
| μ [Debye] | 5.40569 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.92384886 | Eh |
| Final Single Point Energy | -1514.9604134 | |
| CPCM Dielectric | -0.02573633 | Eh |
| Nuclear Repulsion | 2863.54429722 | Eh |
| Dispersion correction | -0.036564541 | Eh |
Report data
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