GENERAL INFO
| Title: | Carbosulfan_CONF1707_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386784 |
| 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 | 1.663918 |
| S1 | N6 | 1.716025 |
| O2 | C7 | 1.449437 |
| O2 | C10 | 1.341701 |
| O3 | C14 | 1.370891 |
| O3 | C23 | 1.351028 |
| O4 | C23 | 1.199559 |
| N5 | C17 | 1.457244 |
| N5 | C18 | 1.461069 |
| N6 | C23 | 1.368189 |
| N6 | C26 | 1.455598 |
| C7 | C8 | 1.548317 |
| C7 | C11 | 1.514784 |
| C7 | C12 | 1.521458 |
| C8 | H28 | 1.091399 |
| C8 | H27 | 1.094841 |
| C8 | C9 | 1.499518 |
| C9 | C13 | 1.381192 |
| C9 | C10 | 1.384378 |
| C10 | C14 | 1.382816 |
| C11 | H30 | 1.090740 |
| C11 | H31 | 1.090582 |
| C11 | H29 | 1.090347 |
| C12 | H32 | 1.090805 |
| C12 | H34 | 1.089872 |
| C12 | H33 | 1.090941 |
| C13 | H35 | 1.082405 |
| C13 | C15 | 1.391200 |
| C14 | C16 | 1.385123 |
| C15 | C16 | 1.389105 |
| C15 | H36 | 1.081264 |
| C16 | H37 | 1.082087 |
| C17 | C19 | 1.519049 |
| C17 | H39 | 1.092406 |
| C17 | H38 | 1.099924 |
| C18 | C20 | 1.522615 |
| C18 | H41 | 1.089118 |
| C18 | H40 | 1.097161 |
| C19 | H42 | 1.093190 |
| C19 | H43 | 1.093598 |
| C19 | C21 | 1.523531 |
| C20 | H45 | 1.093557 |
| C20 | H44 | 1.094663 |
| C20 | C22 | 1.524142 |
| C21 | C24 | 1.521432 |
| C21 | H46 | 1.094501 |
| C21 | H47 | 1.094347 |
| C22 | H48 | 1.093907 |
| C22 | C25 | 1.521398 |
| C22 | H49 | 1.094700 |
| C24 | H52 | 1.091082 |
| C24 | H51 | 1.091028 |
| C24 | H50 | 1.090013 |
| C25 | H54 | 1.090980 |
| C25 | H53 | 1.090133 |
| C25 | H55 | 1.091248 |
| C26 | H57 | 1.090835 |
| C26 | H58 | 1.086226 |
| C26 | H56 | 1.089246 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90142244 | Eh |
| Nuclear Repulsion | 2736.70314151 | Eh |
| Electronic Energy | -4251.60456396 | Eh |
| One Electron Energy | -7511.35832950 | Eh |
| Two Electron Energy | 3259.75376554 | Eh |
| Potential Energy | -3024.04959457 | Eh |
| Kinetic Energy | 1509.14817213 | Eh |
| Virial Ratio | 2.00381225 | |
| Dispersion correction | -0.030837389 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.11745 | 20.23555 | 0.11809 |
| y | -6.57743 | 5.99728 | -0.58015 |
| z | -30.87389 | 29.75901 | -1.11489 |
| μ [Debye] | 3.20860 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90142244 | Eh |
| Final Single Point Energy | -1514.93225983 | |
| Nuclear Repulsion | 2736.70314151 | Eh |
| Dispersion correction | -0.030837389 | Eh |
Report data
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