GENERAL INFO
| Title: | Carbosulfan_CONF346_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386744 |
| 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 | 1.663732 |
| S1 | N6 | 1.714264 |
| O2 | C7 | 1.450965 |
| O2 | C10 | 1.341782 |
| O3 | C14 | 1.371585 |
| O3 | C23 | 1.350585 |
| O4 | C23 | 1.199381 |
| N5 | C17 | 1.457384 |
| N5 | C18 | 1.461636 |
| N6 | C23 | 1.368266 |
| N6 | C26 | 1.455689 |
| C7 | C8 | 1.548198 |
| C7 | C11 | 1.515054 |
| C7 | C12 | 1.521000 |
| C8 | H27 | 1.094646 |
| C8 | C9 | 1.499255 |
| C8 | H28 | 1.091371 |
| C9 | C13 | 1.381132 |
| C9 | C10 | 1.384234 |
| C10 | C14 | 1.382629 |
| C11 | H29 | 1.090425 |
| C11 | H30 | 1.090491 |
| C11 | H31 | 1.090466 |
| C12 | H34 | 1.090922 |
| C12 | H33 | 1.090875 |
| C12 | H32 | 1.090028 |
| C13 | C15 | 1.391121 |
| C13 | H35 | 1.082382 |
| C14 | C16 | 1.384938 |
| C15 | C16 | 1.388936 |
| C15 | H36 | 1.081110 |
| C16 | H37 | 1.082129 |
| C17 | H38 | 1.099072 |
| C17 | C19 | 1.520714 |
| C17 | H39 | 1.093811 |
| C18 | H40 | 1.094112 |
| C18 | H41 | 1.096182 |
| C18 | C20 | 1.519654 |
| C19 | H42 | 1.094669 |
| C19 | C21 | 1.522539 |
| C19 | H43 | 1.093093 |
| C20 | C22 | 1.522695 |
| C20 | H44 | 1.090881 |
| C20 | H45 | 1.094690 |
| C21 | C24 | 1.521612 |
| C21 | H47 | 1.091739 |
| C21 | H46 | 1.094598 |
| C22 | C25 | 1.522243 |
| C22 | H48 | 1.094853 |
| C22 | H49 | 1.092127 |
| C24 | H50 | 1.091318 |
| C24 | H51 | 1.091511 |
| C24 | H52 | 1.090075 |
| C25 | H54 | 1.091382 |
| C25 | H55 | 1.091259 |
| C25 | H53 | 1.090244 |
| C26 | H57 | 1.089393 |
| C26 | H56 | 1.086685 |
| C26 | H58 | 1.091404 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90196964 | Eh |
| Nuclear Repulsion | 2763.71304418 | Eh |
| Electronic Energy | -4278.61501382 | Eh |
| One Electron Energy | -7565.59086315 | Eh |
| Two Electron Energy | 3286.97584933 | Eh |
| Potential Energy | -3024.05167745 | Eh |
| Kinetic Energy | 1509.14970780 | Eh |
| Virial Ratio | 2.00381159 | |
| Dispersion correction | -0.031947672 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.52579 | 20.58030 | 0.05452 |
| y | -1.15359 | 0.32726 | -0.82633 |
| z | -22.87595 | 22.04051 | -0.83543 |
| μ [Debye] | 2.98999 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90196964 | Eh |
| Final Single Point Energy | -1514.93391731 | |
| Nuclear Repulsion | 2763.71304418 | Eh |
| Dispersion correction | -0.031947672 | Eh |
Report data
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