GENERAL INFO
| Title: | Carbosulfan_CONF277_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386758 |
| 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 | 1.657847 |
| S1 | N6 | 1.716659 |
| O2 | C7 | 1.448978 |
| O2 | C10 | 1.343982 |
| O3 | C14 | 1.371897 |
| O3 | C23 | 1.349030 |
| O4 | C23 | 1.200160 |
| N5 | C18 | 1.456466 |
| N5 | C17 | 1.459329 |
| N6 | C23 | 1.369944 |
| N6 | C26 | 1.454678 |
| C7 | C12 | 1.515811 |
| C7 | C11 | 1.521395 |
| C7 | C8 | 1.548031 |
| C8 | C9 | 1.498968 |
| C8 | H28 | 1.094537 |
| C8 | H27 | 1.091532 |
| C9 | C13 | 1.379966 |
| C9 | C10 | 1.385601 |
| C10 | C14 | 1.383652 |
| C11 | H31 | 1.091279 |
| C11 | H29 | 1.090836 |
| C11 | H30 | 1.090829 |
| C12 | H33 | 1.091077 |
| C12 | H34 | 1.090145 |
| C12 | H32 | 1.090477 |
| C13 | H35 | 1.082349 |
| C13 | C15 | 1.391347 |
| C14 | C16 | 1.388529 |
| C15 | C16 | 1.387828 |
| C15 | H36 | 1.081150 |
| C16 | H37 | 1.080744 |
| C17 | H38 | 1.086936 |
| C17 | C19 | 1.521841 |
| C17 | H39 | 1.096738 |
| C18 | C20 | 1.520610 |
| C18 | H41 | 1.098935 |
| C18 | H40 | 1.093440 |
| C19 | H42 | 1.095641 |
| C19 | H43 | 1.095959 |
| C19 | C21 | 1.522080 |
| C20 | H44 | 1.092289 |
| C20 | C22 | 1.525247 |
| C20 | H45 | 1.094727 |
| C21 | C24 | 1.520789 |
| C21 | H47 | 1.094188 |
| C21 | H46 | 1.092641 |
| C22 | H49 | 1.092845 |
| C22 | H48 | 1.092201 |
| C22 | C25 | 1.522383 |
| C24 | H50 | 1.090082 |
| C24 | H52 | 1.091561 |
| C24 | H51 | 1.092056 |
| C25 | H54 | 1.091969 |
| C25 | H55 | 1.090039 |
| C25 | H53 | 1.090704 |
| C26 | H57 | 1.091256 |
| C26 | H58 | 1.088759 |
| C26 | H56 | 1.086752 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89824203 | Eh |
| Nuclear Repulsion | 2767.92733027 | Eh |
| Electronic Energy | -4282.82557230 | Eh |
| One Electron Energy | -7573.72441884 | Eh |
| Two Electron Energy | 3290.89884653 | Eh |
| Potential Energy | -3024.04698737 | Eh |
| Kinetic Energy | 1509.14874534 | Eh |
| Virial Ratio | 2.00380976 | |
| Dispersion correction | -0.034014876 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.50522 | 25.34437 | -0.16086 |
| y | -4.57793 | 3.96979 | -0.60814 |
| z | -29.90835 | 28.96021 | -0.94814 |
| μ [Debye] | 2.89215 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89824203 | Eh |
| Final Single Point Energy | -1514.93225691 | |
| Nuclear Repulsion | 2767.92733027 | Eh |
| Dispersion correction | -0.034014876 | Eh |
Report data
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