GENERAL INFO
| Title: | Carbosulfan_CONF1046_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386633 |
| 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 | 1.728148 |
| S1 | N5 | 1.652316 |
| O2 | C10 | 1.341355 |
| O2 | C7 | 1.462721 |
| O3 | C14 | 1.374188 |
| O3 | C23 | 1.348035 |
| O4 | C23 | 1.208411 |
| N5 | C17 | 1.462162 |
| N5 | C18 | 1.460718 |
| N6 | C26 | 1.457321 |
| N6 | C23 | 1.355273 |
| C7 | C12 | 1.518933 |
| C7 | C8 | 1.546858 |
| C7 | C11 | 1.512590 |
| C8 | C9 | 1.498827 |
| C8 | H27 | 1.094130 |
| C8 | H28 | 1.090965 |
| C9 | C10 | 1.384766 |
| C9 | C13 | 1.382482 |
| C10 | C14 | 1.383619 |
| C11 | H30 | 1.091240 |
| C11 | H29 | 1.090561 |
| C11 | H31 | 1.091490 |
| C12 | H34 | 1.091132 |
| C12 | H33 | 1.090850 |
| C12 | H32 | 1.092072 |
| C13 | H35 | 1.082776 |
| C13 | C15 | 1.393262 |
| C14 | C16 | 1.385726 |
| C15 | C16 | 1.390103 |
| C15 | H36 | 1.081781 |
| C16 | H37 | 1.082888 |
| C17 | C19 | 1.521401 |
| C17 | H38 | 1.095306 |
| C17 | H39 | 1.089200 |
| C18 | H41 | 1.090662 |
| C18 | H40 | 1.094315 |
| C18 | C20 | 1.526217 |
| C19 | H42 | 1.093212 |
| C19 | H43 | 1.094540 |
| C19 | C21 | 1.527200 |
| C20 | H45 | 1.094485 |
| C20 | C22 | 1.526521 |
| C20 | H44 | 1.093727 |
| C21 | H46 | 1.092952 |
| C21 | H47 | 1.094784 |
| C21 | C24 | 1.522841 |
| C22 | C25 | 1.522470 |
| C22 | H49 | 1.093135 |
| C22 | H48 | 1.094857 |
| C24 | H51 | 1.091126 |
| C24 | H50 | 1.092427 |
| C24 | H52 | 1.091202 |
| C25 | H53 | 1.092164 |
| C25 | H54 | 1.091238 |
| C25 | H55 | 1.091092 |
| C26 | H56 | 1.092279 |
| C26 | H58 | 1.086984 |
| C26 | H57 | 1.090631 |
Solvation input
| CPCM Dielectric | -0.02611184Eh |
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 | -1514.92341594 | Eh |
| Nuclear Repulsion | 2824.55374774 | Eh |
| Electronic Energy | -4339.47716367 | Eh |
| One Electron Energy | -7688.06065644 | Eh |
| Two Electron Energy | 3348.58349277 | Eh |
| Potential Energy | -3024.00898885 | Eh |
| Kinetic Energy | 1509.08557292 | Eh |
| Virial Ratio | 2.00386846 | |
| Dispersion correction | -0.034511495 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.16386 | 23.32521 | -0.83865 |
| y | -17.29572 | 15.64572 | -1.65000 |
| z | -13.55883 | 12.37876 | -1.18006 |
| μ [Debye] | 5.57945 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.92341594 | Eh |
| Final Single Point Energy | -1514.95792743 | |
| CPCM Dielectric | -0.02611184 | Eh |
| Nuclear Repulsion | 2824.55374774 | Eh |
| Dispersion correction | -0.034511495 | Eh |
Report data
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