GENERAL INFO
| Title: | Carbosulfan_CONF101_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386834 |
| 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 | 1.655179 |
| S1 | N6 | 1.718958 |
| O2 | C10 | 1.341672 |
| O2 | C7 | 1.449732 |
| O3 | C23 | 1.352298 |
| O3 | C14 | 1.369261 |
| O4 | C23 | 1.198644 |
| N5 | C18 | 1.453318 |
| N5 | C17 | 1.460643 |
| N6 | C26 | 1.454778 |
| N6 | C23 | 1.366700 |
| C7 | C8 | 1.549865 |
| C7 | C12 | 1.521404 |
| C7 | C11 | 1.515318 |
| C8 | H27 | 1.094224 |
| C8 | H28 | 1.091675 |
| C8 | C9 | 1.499213 |
| C9 | C10 | 1.383765 |
| C9 | C13 | 1.381759 |
| C10 | C14 | 1.384605 |
| C11 | H31 | 1.089974 |
| C11 | H29 | 1.090742 |
| C11 | H30 | 1.090604 |
| C12 | H34 | 1.090869 |
| C12 | H32 | 1.091108 |
| C12 | H33 | 1.091789 |
| C13 | H35 | 1.082376 |
| C13 | C15 | 1.390850 |
| C14 | C16 | 1.384913 |
| C15 | C16 | 1.389365 |
| C15 | H36 | 1.081177 |
| C16 | H37 | 1.082108 |
| C17 | H38 | 1.095059 |
| C17 | H39 | 1.094323 |
| C17 | C19 | 1.520319 |
| C18 | H40 | 1.092198 |
| C18 | H41 | 1.096606 |
| C18 | C20 | 1.526933 |
| C19 | C21 | 1.526076 |
| C19 | H42 | 1.090627 |
| C19 | H43 | 1.094263 |
| C20 | C22 | 1.523343 |
| C20 | H44 | 1.093086 |
| C20 | H45 | 1.094920 |
| C21 | H47 | 1.094506 |
| C21 | H46 | 1.092594 |
| C21 | C24 | 1.523089 |
| C22 | H48 | 1.094468 |
| C22 | H49 | 1.094208 |
| C22 | C25 | 1.521856 |
| C24 | H50 | 1.090431 |
| C24 | H52 | 1.091713 |
| C24 | H51 | 1.091088 |
| C25 | H55 | 1.089987 |
| C25 | H54 | 1.091060 |
| C25 | H53 | 1.091372 |
| C26 | H58 | 1.086178 |
| C26 | H56 | 1.090596 |
| C26 | H57 | 1.089795 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90007378 | Eh |
| Nuclear Repulsion | 2849.12874690 | Eh |
| Electronic Energy | -4364.02882068 | Eh |
| One Electron Energy | -7736.08136276 | Eh |
| Two Electron Energy | 3372.05254208 | Eh |
| Potential Energy | -3024.03598401 | Eh |
| Kinetic Energy | 1509.13591022 | Eh |
| Virial Ratio | 2.00381951 | |
| Dispersion correction | -0.035788653 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.15622 | 5.16880 | 0.01257 |
| y | -4.26280 | 3.62075 | -0.64205 |
| z | -33.48498 | 32.19213 | -1.29285 |
| μ [Debye] | 3.66922 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90007378 | Eh |
| Final Single Point Energy | -1514.93586244 | |
| Nuclear Repulsion | 2849.1287469 | Eh |
| Dispersion correction | -0.035788653 | Eh |
Report data
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