GENERAL INFO
| Title: | Carbosulfan_CONF2150_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386767 |
| 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 | 1.668268 |
| S1 | N6 | 1.713995 |
| O2 | C7 | 1.450177 |
| O2 | C10 | 1.339395 |
| O3 | C23 | 1.350119 |
| O3 | C14 | 1.371395 |
| O4 | C23 | 1.199318 |
| N5 | C18 | 1.458596 |
| N5 | C17 | 1.459877 |
| N6 | C26 | 1.456860 |
| N6 | C23 | 1.369200 |
| C7 | C8 | 1.547920 |
| C7 | C11 | 1.514504 |
| C7 | C12 | 1.521466 |
| C8 | H28 | 1.091362 |
| C8 | H27 | 1.094874 |
| C8 | C9 | 1.499396 |
| C9 | C10 | 1.385061 |
| C9 | C13 | 1.381076 |
| C10 | C14 | 1.382946 |
| C11 | H29 | 1.090240 |
| C11 | H31 | 1.090393 |
| C11 | H30 | 1.090358 |
| C12 | H33 | 1.091003 |
| C12 | H34 | 1.089807 |
| C12 | H32 | 1.090922 |
| C13 | H35 | 1.082461 |
| C13 | C15 | 1.391033 |
| C14 | C16 | 1.384971 |
| C15 | C16 | 1.389096 |
| C15 | H36 | 1.081223 |
| C16 | H37 | 1.082416 |
| C17 | C19 | 1.518932 |
| C17 | H39 | 1.093821 |
| C17 | H38 | 1.099080 |
| C18 | H41 | 1.099995 |
| C18 | H40 | 1.093564 |
| C18 | C20 | 1.519753 |
| C19 | H43 | 1.093742 |
| C19 | H42 | 1.090606 |
| C19 | C21 | 1.524039 |
| C20 | H45 | 1.092945 |
| C20 | H44 | 1.093609 |
| C20 | C22 | 1.524011 |
| C21 | C24 | 1.521217 |
| C21 | H47 | 1.094401 |
| C21 | H46 | 1.094647 |
| C22 | H49 | 1.094277 |
| C22 | H48 | 1.094312 |
| C22 | C25 | 1.521573 |
| C24 | H51 | 1.090922 |
| C24 | H50 | 1.091086 |
| C24 | H52 | 1.090185 |
| C25 | H55 | 1.089972 |
| C25 | H54 | 1.090896 |
| C25 | H53 | 1.091085 |
| C26 | H57 | 1.086096 |
| C26 | H58 | 1.090327 |
| C26 | H56 | 1.089655 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90084753 | Eh |
| Nuclear Repulsion | 2696.32895949 | Eh |
| Electronic Energy | -4211.22980702 | Eh |
| One Electron Energy | -7430.75801525 | Eh |
| Two Electron Energy | 3219.52820823 | Eh |
| Potential Energy | -3024.04661616 | Eh |
| Kinetic Energy | 1509.14576863 | Eh |
| Virial Ratio | 2.00381347 | |
| Dispersion correction | -0.030299359 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.21499 | 14.15355 | -0.06145 |
| y | 15.40000 | -15.38922 | 0.01078 |
| z | -4.29537 | 4.29736 | 0.00200 |
| μ [Debye] | 0.15866 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90084753 | Eh |
| Final Single Point Energy | -1514.93114689 | |
| Nuclear Repulsion | 2696.32895949 | Eh |
| Dispersion correction | -0.030299359 | Eh |
Report data
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