GENERAL INFO
| Title: | Carbosulfan_CONF993_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386643 |
| 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 | 1.660828 |
| S1 | N6 | 1.716823 |
| O2 | C7 | 1.449282 |
| O2 | C10 | 1.341479 |
| O3 | C14 | 1.371622 |
| O3 | C23 | 1.351068 |
| O4 | C23 | 1.199454 |
| N5 | C18 | 1.460153 |
| N5 | C17 | 1.457299 |
| N6 | C23 | 1.368106 |
| N6 | C26 | 1.455639 |
| C7 | C8 | 1.548267 |
| C7 | C11 | 1.515101 |
| C7 | C12 | 1.521339 |
| C8 | C9 | 1.499370 |
| C8 | H28 | 1.091355 |
| C8 | H27 | 1.094634 |
| C9 | C13 | 1.381201 |
| C9 | C10 | 1.384260 |
| C10 | C14 | 1.383089 |
| C11 | H29 | 1.090758 |
| C11 | H30 | 1.090573 |
| C11 | H31 | 1.090411 |
| C12 | H33 | 1.090834 |
| C12 | H34 | 1.090913 |
| C12 | H32 | 1.089895 |
| C13 | C15 | 1.391071 |
| C13 | H35 | 1.082417 |
| C14 | C16 | 1.384890 |
| C15 | C16 | 1.389275 |
| C15 | H36 | 1.081205 |
| C16 | H37 | 1.082017 |
| C17 | H39 | 1.092654 |
| C17 | C19 | 1.519681 |
| C17 | H38 | 1.098768 |
| C18 | H41 | 1.089048 |
| C18 | C20 | 1.522950 |
| C18 | H40 | 1.096681 |
| C19 | H43 | 1.093387 |
| C19 | H42 | 1.094485 |
| C19 | C21 | 1.522706 |
| C20 | H45 | 1.093617 |
| C20 | H44 | 1.094556 |
| C20 | C22 | 1.524605 |
| C21 | C24 | 1.521281 |
| C21 | H47 | 1.091622 |
| C21 | H46 | 1.094797 |
| C22 | C25 | 1.521437 |
| C22 | H48 | 1.093984 |
| C22 | H49 | 1.094817 |
| C24 | H51 | 1.091209 |
| C24 | H50 | 1.090099 |
| C24 | H52 | 1.091427 |
| C25 | H54 | 1.090163 |
| C25 | H55 | 1.090900 |
| C25 | H53 | 1.091244 |
| C26 | H58 | 1.088672 |
| C26 | H57 | 1.085736 |
| C26 | H56 | 1.090425 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90161651 | Eh |
| Nuclear Repulsion | 2750.99220083 | Eh |
| Electronic Energy | -4265.89381734 | Eh |
| One Electron Energy | -7539.97135273 | Eh |
| Two Electron Energy | 3274.07753540 | Eh |
| Potential Energy | -3024.05289313 | Eh |
| Kinetic Energy | 1509.15127662 | Eh |
| Virial Ratio | 2.00381031 | |
| Dispersion correction | -0.031627474 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.87123 | 19.06868 | 0.19745 |
| y | -3.55621 | 2.96960 | -0.58661 |
| z | -31.56699 | 30.44184 | -1.12515 |
| μ [Debye] | 3.26406 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90161651 | Eh |
| Final Single Point Energy | -1514.93324398 | |
| Nuclear Repulsion | 2750.99220083 | Eh |
| Dispersion correction | -0.031627474 | Eh |
Report data
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