GENERAL INFO
| Title: | Carbosulfan_CONF144_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386805 |
| 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 | 1.646609 |
| S1 | N6 | 1.721152 |
| O2 | C10 | 1.341254 |
| O2 | C7 | 1.449570 |
| O3 | C14 | 1.367710 |
| O3 | C23 | 1.353183 |
| O4 | C23 | 1.198663 |
| N5 | C18 | 1.458323 |
| N5 | C17 | 1.455594 |
| N6 | C26 | 1.454619 |
| N6 | C23 | 1.366618 |
| C7 | C12 | 1.515378 |
| C7 | C8 | 1.550735 |
| C7 | C11 | 1.521292 |
| C8 | H27 | 1.091946 |
| C8 | H28 | 1.093997 |
| C8 | C9 | 1.499322 |
| C9 | C13 | 1.382062 |
| C9 | C10 | 1.383169 |
| C10 | C14 | 1.384269 |
| C11 | H30 | 1.090933 |
| C11 | H31 | 1.091955 |
| C11 | H29 | 1.091401 |
| C12 | H34 | 1.090053 |
| C12 | H32 | 1.090697 |
| C12 | H33 | 1.090313 |
| C13 | C15 | 1.390689 |
| C13 | H35 | 1.082376 |
| C14 | C16 | 1.384863 |
| C15 | C16 | 1.389421 |
| C15 | H36 | 1.081211 |
| C16 | H37 | 1.082043 |
| C17 | H38 | 1.097004 |
| C17 | H39 | 1.091092 |
| C17 | C19 | 1.526293 |
| C18 | C20 | 1.521689 |
| C18 | H41 | 1.096017 |
| C18 | H40 | 1.093318 |
| C19 | C21 | 1.520656 |
| C19 | H42 | 1.095311 |
| C19 | H43 | 1.094939 |
| C20 | H45 | 1.089928 |
| C20 | H44 | 1.094588 |
| C20 | C22 | 1.526063 |
| C21 | H47 | 1.092685 |
| C21 | H46 | 1.093817 |
| C21 | C24 | 1.522288 |
| C22 | H49 | 1.094655 |
| C22 | H48 | 1.092546 |
| C22 | C25 | 1.523333 |
| C24 | H52 | 1.092261 |
| C24 | H50 | 1.091382 |
| C24 | H51 | 1.090295 |
| C25 | H54 | 1.091787 |
| C25 | H55 | 1.091300 |
| C25 | H53 | 1.090294 |
| C26 | H57 | 1.086251 |
| C26 | H58 | 1.090372 |
| C26 | H56 | 1.089408 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89724535 | Eh |
| Nuclear Repulsion | 2886.60677639 | Eh |
| Electronic Energy | -4401.50402174 | Eh |
| One Electron Energy | -7811.11154831 | Eh |
| Two Electron Energy | 3409.60752658 | Eh |
| Potential Energy | -3024.03214408 | Eh |
| Kinetic Energy | 1509.13489873 | Eh |
| Virial Ratio | 2.00381831 | |
| Dispersion correction | -0.038139531 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.93318 | 10.83719 | -0.09599 |
| y | -14.25867 | 13.60920 | -0.64946 |
| z | -26.93504 | 25.63539 | -1.29965 |
| μ [Debye] | 3.70101 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89724535 | Eh |
| Final Single Point Energy | -1514.93538488 | |
| Nuclear Repulsion | 2886.60677639 | Eh |
| Dispersion correction | -0.038139531 | Eh |
Report data
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