GENERAL INFO
| Title: | Carbosulfan_CONF29_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386756 |
| 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 | 1.645435 |
| S1 | N6 | 1.714819 |
| O2 | C7 | 1.449945 |
| O2 | C10 | 1.341460 |
| O3 | C14 | 1.372519 |
| O3 | C23 | 1.350984 |
| O4 | C23 | 1.199558 |
| N5 | C18 | 1.454609 |
| N5 | C17 | 1.454489 |
| N6 | C23 | 1.368360 |
| N6 | C26 | 1.454668 |
| C7 | C8 | 1.547494 |
| C7 | C11 | 1.514794 |
| C7 | C12 | 1.521411 |
| C8 | C9 | 1.498894 |
| C8 | H28 | 1.091459 |
| C8 | H27 | 1.094811 |
| C9 | C10 | 1.385573 |
| C9 | C13 | 1.380571 |
| C10 | C14 | 1.383508 |
| C11 | H30 | 1.090700 |
| C11 | H31 | 1.090621 |
| C11 | H29 | 1.090432 |
| C12 | H34 | 1.090937 |
| C12 | H33 | 1.089959 |
| C12 | H32 | 1.091038 |
| C13 | H35 | 1.082453 |
| C13 | C15 | 1.391137 |
| C14 | C16 | 1.385965 |
| C15 | H36 | 1.081242 |
| C15 | C16 | 1.388285 |
| C16 | H37 | 1.082243 |
| C17 | H38 | 1.090190 |
| C17 | H39 | 1.094975 |
| C17 | C19 | 1.526668 |
| C18 | H41 | 1.096741 |
| C18 | H40 | 1.089805 |
| C18 | C20 | 1.525608 |
| C19 | H43 | 1.095123 |
| C19 | H42 | 1.093996 |
| C19 | C21 | 1.524724 |
| C20 | C22 | 1.526700 |
| C20 | H44 | 1.091008 |
| C20 | H45 | 1.094115 |
| C21 | H46 | 1.092873 |
| C21 | H47 | 1.093122 |
| C21 | C24 | 1.523367 |
| C22 | H49 | 1.094991 |
| C22 | C25 | 1.523672 |
| C22 | H48 | 1.092998 |
| C24 | H52 | 1.090407 |
| C24 | H51 | 1.090062 |
| C24 | H50 | 1.091923 |
| C25 | H55 | 1.090027 |
| C25 | H53 | 1.090369 |
| C25 | H54 | 1.090554 |
| C26 | H57 | 1.088291 |
| C26 | H56 | 1.087327 |
| C26 | H58 | 1.091771 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89948452 | Eh |
| Nuclear Repulsion | 2779.50075769 | Eh |
| Electronic Energy | -4294.40024221 | Eh |
| One Electron Energy | -7597.23680766 | Eh |
| Two Electron Energy | 3302.83656545 | Eh |
| Potential Energy | -3024.03606095 | Eh |
| Kinetic Energy | 1509.13657644 | Eh |
| Virial Ratio | 2.00381868 | |
| Dispersion correction | -0.034076172 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.56012 | 15.61965 | 0.05953 |
| y | -3.39770 | 3.02626 | -0.37144 |
| z | -23.44041 | 22.42675 | -1.01366 |
| μ [Debye] | 2.74822 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89948452 | Eh |
| Final Single Point Energy | -1514.93356069 | |
| Nuclear Repulsion | 2779.50075769 | Eh |
| Dispersion correction | -0.034076172 | Eh |
Report data
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