GENERAL INFO
| Title: | Carbosulfan_CONF174_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386783 |
| 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 | 1.651567 |
| S1 | N6 | 1.719144 |
| O2 | C10 | 1.343028 |
| O2 | C7 | 1.450712 |
| O3 | C23 | 1.352904 |
| O3 | C14 | 1.370546 |
| O4 | C23 | 1.199776 |
| N5 | C18 | 1.459090 |
| N5 | C17 | 1.453397 |
| N6 | C26 | 1.454527 |
| N6 | C23 | 1.365586 |
| C7 | C8 | 1.548284 |
| C7 | C11 | 1.514408 |
| C7 | C12 | 1.521792 |
| C8 | H28 | 1.091388 |
| C8 | H27 | 1.094806 |
| C8 | C9 | 1.499620 |
| C9 | C10 | 1.383687 |
| C9 | C13 | 1.381504 |
| C10 | C14 | 1.383183 |
| C11 | H31 | 1.090529 |
| C11 | H30 | 1.090403 |
| C11 | H29 | 1.090693 |
| C12 | H32 | 1.090828 |
| C12 | H33 | 1.090974 |
| C12 | H34 | 1.090284 |
| C13 | H35 | 1.082425 |
| C13 | C15 | 1.391241 |
| C14 | C16 | 1.384895 |
| C15 | H36 | 1.081232 |
| C15 | C16 | 1.389450 |
| C16 | H37 | 1.082080 |
| C17 | H38 | 1.096263 |
| C17 | H39 | 1.091875 |
| C17 | C19 | 1.526847 |
| C18 | H41 | 1.090147 |
| C18 | H40 | 1.094782 |
| C18 | C20 | 1.523467 |
| C19 | H43 | 1.093651 |
| C19 | H42 | 1.094619 |
| C19 | C21 | 1.522817 |
| C20 | H45 | 1.095613 |
| C20 | C22 | 1.522375 |
| C20 | H44 | 1.094630 |
| C21 | C24 | 1.521650 |
| C21 | H46 | 1.094384 |
| C21 | H47 | 1.094432 |
| C22 | C25 | 1.521576 |
| C22 | H48 | 1.092568 |
| C22 | H49 | 1.094143 |
| C24 | H51 | 1.091438 |
| C24 | H52 | 1.090008 |
| C24 | H50 | 1.091672 |
| C25 | H55 | 1.090112 |
| C25 | H53 | 1.091589 |
| C25 | H54 | 1.091427 |
| C26 | H56 | 1.086673 |
| C26 | H57 | 1.088584 |
| C26 | H58 | 1.092450 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90114718 | Eh |
| Nuclear Repulsion | 2806.23943125 | Eh |
| Electronic Energy | -4321.14057843 | Eh |
| One Electron Energy | -7650.38639334 | Eh |
| Two Electron Energy | 3329.24581491 | Eh |
| Potential Energy | -3024.04152933 | Eh |
| Kinetic Energy | 1509.14038215 | Eh |
| Virial Ratio | 2.00381725 | |
| Dispersion correction | -0.034329875 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.51867 | 19.39800 | -0.12066 |
| y | -9.33083 | 8.59792 | -0.73291 |
| z | -29.77278 | 28.67598 | -1.09680 |
| μ [Debye] | 3.36699 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90114718 | Eh |
| Final Single Point Energy | -1514.93547705 | |
| Nuclear Repulsion | 2806.23943125 | Eh |
| Dispersion correction | -0.034329875 | Eh |
Report data
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