GENERAL INFO
| Title: | Carbosulfan_CONF915_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386379 |
| 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 | 1.644478 |
| S1 | N6 | 1.733189 |
| O2 | C7 | 1.463675 |
| O2 | C10 | 1.338428 |
| O3 | C23 | 1.347958 |
| O3 | C14 | 1.375709 |
| O4 | C23 | 1.208693 |
| N5 | C17 | 1.461027 |
| N5 | C18 | 1.456957 |
| N6 | C23 | 1.354329 |
| N6 | C26 | 1.456764 |
| C7 | C12 | 1.517050 |
| C7 | C8 | 1.551039 |
| C7 | C11 | 1.514687 |
| C8 | C9 | 1.497957 |
| C8 | H27 | 1.093106 |
| C8 | H28 | 1.091836 |
| C9 | C10 | 1.383744 |
| C9 | C13 | 1.382823 |
| C10 | C14 | 1.384262 |
| C11 | H31 | 1.090753 |
| C11 | H30 | 1.091526 |
| C11 | H29 | 1.091433 |
| C12 | H33 | 1.090742 |
| C12 | H34 | 1.091365 |
| C12 | H32 | 1.091706 |
| C13 | H35 | 1.082860 |
| C13 | C15 | 1.392732 |
| C14 | C16 | 1.385054 |
| C15 | H36 | 1.081768 |
| C15 | C16 | 1.390825 |
| C16 | H37 | 1.082797 |
| C17 | C19 | 1.522828 |
| C17 | H38 | 1.095725 |
| C17 | H39 | 1.088442 |
| C18 | C20 | 1.527965 |
| C18 | H40 | 1.094566 |
| C18 | H41 | 1.091657 |
| C19 | H42 | 1.094412 |
| C19 | H43 | 1.094354 |
| C19 | C21 | 1.523700 |
| C20 | C22 | 1.524913 |
| C20 | H44 | 1.093245 |
| C20 | H45 | 1.092560 |
| C21 | H46 | 1.094555 |
| C21 | C24 | 1.520892 |
| C21 | H47 | 1.094531 |
| C22 | H49 | 1.093314 |
| C22 | C25 | 1.522110 |
| C22 | H48 | 1.094700 |
| C24 | H50 | 1.091129 |
| C24 | H51 | 1.091857 |
| C24 | H52 | 1.091871 |
| C25 | H53 | 1.092239 |
| C25 | H55 | 1.091220 |
| C25 | H54 | 1.091135 |
| C26 | H56 | 1.090272 |
| C26 | H58 | 1.090691 |
| C26 | H57 | 1.086119 |
Solvation input
| CPCM Dielectric | -0.02657259Eh |
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 | -1514.92417842 | Eh |
| Nuclear Repulsion | 2790.89658215 | Eh |
| Electronic Energy | -4305.82076057 | Eh |
| One Electron Energy | -7620.71990456 | Eh |
| Two Electron Energy | 3314.89914399 | Eh |
| Potential Energy | -3024.01324393 | Eh |
| Kinetic Energy | 1509.08906551 | Eh |
| Virial Ratio | 2.00386665 | |
| Dispersion correction | -0.032942907 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.92072 | 24.32161 | -0.59911 |
| y | -21.81305 | 20.04920 | -1.76386 |
| z | -15.26401 | 14.02524 | -1.23877 |
| μ [Debye] | 5.68630 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.92417842 | Eh |
| Final Single Point Energy | -1514.95712133 | |
| CPCM Dielectric | -0.02657259 | Eh |
| Nuclear Repulsion | 2790.89658215 | Eh |
| Dispersion correction | -0.032942907 | Eh |
Report data
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