GENERAL INFO
| Title: | Carbosulfan_CONF1976_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386776 |
| 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 | 1.665580 |
| S1 | N6 | 1.716020 |
| O2 | C10 | 1.342425 |
| O2 | C7 | 1.450645 |
| O3 | C23 | 1.350302 |
| O3 | C14 | 1.370902 |
| O4 | C23 | 1.199472 |
| N5 | C18 | 1.458832 |
| N5 | C17 | 1.461157 |
| N6 | C23 | 1.368898 |
| N6 | C26 | 1.455641 |
| C7 | C11 | 1.521424 |
| C7 | C12 | 1.515043 |
| C7 | C8 | 1.547538 |
| C8 | H28 | 1.094971 |
| C8 | C9 | 1.499472 |
| C8 | H27 | 1.091389 |
| C9 | C10 | 1.384496 |
| C9 | C13 | 1.381111 |
| C10 | C14 | 1.382582 |
| C11 | H31 | 1.091022 |
| C11 | H30 | 1.089872 |
| C11 | H29 | 1.090954 |
| C12 | H32 | 1.090723 |
| C12 | H34 | 1.090369 |
| C12 | H33 | 1.090722 |
| C13 | H35 | 1.082462 |
| C13 | C15 | 1.391187 |
| C14 | C16 | 1.385326 |
| C15 | H36 | 1.081231 |
| C15 | C16 | 1.388788 |
| C16 | H37 | 1.082023 |
| C17 | H38 | 1.087917 |
| C17 | H39 | 1.098665 |
| C17 | C19 | 1.523868 |
| C18 | H40 | 1.092957 |
| C18 | H41 | 1.098280 |
| C18 | C20 | 1.520436 |
| C19 | C21 | 1.527066 |
| C19 | H43 | 1.093630 |
| C19 | H42 | 1.093582 |
| C20 | H45 | 1.092978 |
| C20 | H44 | 1.092711 |
| C20 | C22 | 1.526402 |
| C21 | H46 | 1.094855 |
| C21 | H47 | 1.092764 |
| C21 | C24 | 1.523924 |
| C22 | H49 | 1.092545 |
| C22 | H48 | 1.094605 |
| C22 | C25 | 1.523692 |
| C24 | H52 | 1.090636 |
| C24 | H50 | 1.091477 |
| C24 | H51 | 1.090290 |
| C25 | H53 | 1.090059 |
| C25 | H55 | 1.091569 |
| C25 | H54 | 1.090300 |
| C26 | H57 | 1.086375 |
| C26 | H56 | 1.089356 |
| C26 | H58 | 1.090931 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89891788 | Eh |
| Nuclear Repulsion | 2779.09697957 | Eh |
| Electronic Energy | -4293.99589745 | Eh |
| One Electron Energy | -7596.15301537 | Eh |
| Two Electron Energy | 3302.15711792 | Eh |
| Potential Energy | -3024.03949786 | Eh |
| Kinetic Energy | 1509.14057998 | Eh |
| Virial Ratio | 2.00381564 | |
| Dispersion correction | -0.033536437 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.42795 | 14.18237 | -0.24557 |
| y | -2.10998 | 1.39687 | -0.71311 |
| z | -30.12230 | 29.15198 | -0.97033 |
| μ [Debye] | 3.12379 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89891788 | Eh |
| Final Single Point Energy | -1514.93245431 | |
| Nuclear Repulsion | 2779.09697957 | Eh |
| Dispersion correction | -0.033536437 | Eh |
Report data
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