GENERAL INFO
| Title: | Carbosulfan_CONF25_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386760 |
| 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 | N6 | 1.715651 |
| S1 | N5 | 1.659174 |
| O2 | C10 | 1.342439 |
| O2 | C7 | 1.450079 |
| O3 | C14 | 1.370003 |
| O3 | C23 | 1.350699 |
| O4 | C23 | 1.199460 |
| N5 | C18 | 1.459201 |
| N5 | C17 | 1.457314 |
| N6 | C23 | 1.368961 |
| N6 | C26 | 1.453524 |
| C7 | C8 | 1.547255 |
| C7 | C11 | 1.514272 |
| C7 | C12 | 1.521446 |
| C8 | H28 | 1.091276 |
| C8 | H27 | 1.094878 |
| C8 | C9 | 1.500131 |
| C9 | C10 | 1.384514 |
| C9 | C13 | 1.381152 |
| C10 | C14 | 1.382512 |
| C11 | H29 | 1.090376 |
| C11 | H30 | 1.090467 |
| C11 | H31 | 1.090391 |
| C12 | H32 | 1.090816 |
| C12 | H34 | 1.089761 |
| C12 | H33 | 1.090957 |
| C13 | C15 | 1.391383 |
| C13 | H35 | 1.082396 |
| C14 | C16 | 1.385459 |
| C15 | C16 | 1.388912 |
| C15 | H36 | 1.081229 |
| C16 | H37 | 1.082136 |
| C17 | H38 | 1.091323 |
| C17 | H39 | 1.098629 |
| C17 | C19 | 1.525422 |
| C18 | C20 | 1.519196 |
| C18 | H41 | 1.096613 |
| C18 | H40 | 1.093066 |
| C19 | H42 | 1.094821 |
| C19 | H43 | 1.094919 |
| C19 | C21 | 1.522894 |
| C20 | C22 | 1.523517 |
| C20 | H45 | 1.091676 |
| C20 | H44 | 1.094391 |
| C21 | H47 | 1.094466 |
| C21 | H46 | 1.091979 |
| C21 | C24 | 1.521717 |
| C22 | C25 | 1.521672 |
| C22 | H48 | 1.093442 |
| C22 | H49 | 1.094835 |
| C24 | H52 | 1.091473 |
| C24 | H50 | 1.090151 |
| C24 | H51 | 1.091447 |
| C25 | H53 | 1.090803 |
| C25 | H54 | 1.091273 |
| C25 | H55 | 1.090233 |
| C26 | H58 | 1.088215 |
| C26 | H57 | 1.086813 |
| C26 | H56 | 1.091528 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90257371 | Eh |
| Nuclear Repulsion | 2782.97369556 | Eh |
| Electronic Energy | -4297.87626927 | Eh |
| One Electron Energy | -7604.04050639 | Eh |
| Two Electron Energy | 3306.16423712 | Eh |
| Potential Energy | -3024.05430200 | Eh |
| Kinetic Energy | 1509.15172830 | Eh |
| Virial Ratio | 2.00381065 | |
| Dispersion correction | -0.033248570 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.23058 | 17.15937 | -0.07122 |
| y | -6.03287 | 5.25370 | -0.77916 |
| z | -27.98586 | 27.12013 | -0.86573 |
| μ [Debye] | 2.96602 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90257371 | Eh |
| Final Single Point Energy | -1514.93582228 | |
| Nuclear Repulsion | 2782.97369556 | Eh |
| Dispersion correction | -0.033248570 | Eh |
Report data
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