GENERAL INFO
| Title: | Carbosulfan_CONF490_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386461 |
| 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 | 1.728772 |
| S1 | N5 | 1.650696 |
| O2 | C7 | 1.462022 |
| O2 | C10 | 1.341753 |
| O3 | C14 | 1.374739 |
| O3 | C23 | 1.348069 |
| O4 | C23 | 1.208293 |
| N5 | C18 | 1.458892 |
| N5 | C17 | 1.461818 |
| N6 | C26 | 1.457078 |
| N6 | C23 | 1.355291 |
| C7 | C8 | 1.545819 |
| C7 | C11 | 1.512887 |
| C7 | C12 | 1.519004 |
| C8 | H28 | 1.090934 |
| C8 | H27 | 1.094161 |
| C8 | C9 | 1.498690 |
| C9 | C13 | 1.382097 |
| C9 | C10 | 1.385182 |
| C10 | C14 | 1.383862 |
| C11 | H30 | 1.091088 |
| C11 | H29 | 1.090543 |
| C11 | H31 | 1.091538 |
| C12 | H33 | 1.090795 |
| C12 | H34 | 1.091123 |
| C12 | H32 | 1.091975 |
| C13 | C15 | 1.393199 |
| C13 | H35 | 1.082740 |
| C14 | C16 | 1.386073 |
| C15 | H36 | 1.081755 |
| C15 | C16 | 1.389844 |
| C16 | H37 | 1.082897 |
| C17 | H39 | 1.089132 |
| C17 | C19 | 1.521990 |
| C17 | H38 | 1.095236 |
| C18 | H41 | 1.091819 |
| C18 | H40 | 1.094197 |
| C18 | C20 | 1.525880 |
| C19 | H42 | 1.093164 |
| C19 | C21 | 1.526722 |
| C19 | H43 | 1.094479 |
| C20 | C22 | 1.522775 |
| C20 | H44 | 1.094597 |
| C20 | H45 | 1.094221 |
| C21 | H46 | 1.092840 |
| C21 | H47 | 1.094523 |
| C21 | C24 | 1.522797 |
| C22 | C25 | 1.520987 |
| C22 | H48 | 1.094379 |
| C22 | H49 | 1.094579 |
| C24 | H52 | 1.091053 |
| C24 | H51 | 1.092321 |
| C24 | H50 | 1.091063 |
| C25 | H53 | 1.092024 |
| C25 | H55 | 1.091133 |
| C25 | H54 | 1.091913 |
| C26 | H56 | 1.087152 |
| C26 | H57 | 1.089554 |
| C26 | H58 | 1.092276 |
Solvation input
| CPCM Dielectric | -0.02581920Eh |
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 | -1514.92466641 | Eh |
| Nuclear Repulsion | 2834.40956343 | Eh |
| Electronic Energy | -4349.33422984 | Eh |
| One Electron Energy | -7707.75425431 | Eh |
| Two Electron Energy | 3358.42002446 | Eh |
| Potential Energy | -3024.01585776 | Eh |
| Kinetic Energy | 1509.09119135 | Eh |
| Virial Ratio | 2.00386556 | |
| Dispersion correction | -0.034894836 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.50491 | 17.99148 | -0.51343 |
| y | -20.03389 | 18.62173 | -1.41216 |
| z | -20.09403 | 18.59439 | -1.49963 |
| μ [Debye] | 5.39598 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.92466641 | Eh |
| Final Single Point Energy | -1514.95956124 | |
| CPCM Dielectric | -0.0258192 | Eh |
| Nuclear Repulsion | 2834.40956343 | Eh |
| Dispersion correction | -0.034894836 | Eh |
Report data
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