GENERAL INFO
| Title: | Carbosulfan_CONF782_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386675 |
| 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 | N6 | 1.712903 |
| S1 | N5 | 1.658954 |
| O2 | C7 | 1.450210 |
| O2 | C10 | 1.339728 |
| O3 | C23 | 1.349712 |
| O3 | C14 | 1.371572 |
| O4 | C23 | 1.199450 |
| N5 | C18 | 1.458039 |
| N5 | C17 | 1.457750 |
| N6 | C26 | 1.454772 |
| N6 | C23 | 1.368796 |
| C7 | C12 | 1.514683 |
| C7 | C11 | 1.521768 |
| C7 | C8 | 1.548040 |
| C8 | H27 | 1.091406 |
| C8 | H28 | 1.094879 |
| C8 | C9 | 1.499331 |
| C9 | C10 | 1.385089 |
| C9 | C13 | 1.381035 |
| C10 | C14 | 1.382495 |
| C11 | H29 | 1.090977 |
| C11 | H30 | 1.090834 |
| C11 | H31 | 1.089898 |
| C12 | H33 | 1.090253 |
| C12 | H32 | 1.090276 |
| C12 | H34 | 1.090506 |
| C13 | H35 | 1.082446 |
| C13 | C15 | 1.391359 |
| C14 | C16 | 1.385170 |
| C15 | C16 | 1.388797 |
| C15 | H36 | 1.081226 |
| C16 | H37 | 1.082535 |
| C17 | C19 | 1.523584 |
| C17 | H38 | 1.091242 |
| C17 | H39 | 1.097943 |
| C18 | H41 | 1.097977 |
| C18 | C20 | 1.519668 |
| C18 | H40 | 1.093300 |
| C19 | H42 | 1.095013 |
| C19 | C21 | 1.522695 |
| C19 | H43 | 1.094729 |
| C20 | H44 | 1.092022 |
| C20 | C22 | 1.522614 |
| C20 | H45 | 1.095027 |
| C21 | H46 | 1.091887 |
| C21 | C24 | 1.521206 |
| C21 | H47 | 1.094457 |
| C22 | H49 | 1.092029 |
| C22 | C25 | 1.521605 |
| C22 | H48 | 1.095194 |
| C24 | H52 | 1.091306 |
| C24 | H51 | 1.091379 |
| C24 | H50 | 1.090066 |
| C25 | H54 | 1.090126 |
| C25 | H53 | 1.091072 |
| C25 | H55 | 1.091360 |
| C26 | H58 | 1.086596 |
| C26 | H56 | 1.088389 |
| C26 | H57 | 1.091225 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90145635 | Eh |
| Nuclear Repulsion | 2693.85005775 | Eh |
| Electronic Energy | -4208.75151410 | Eh |
| One Electron Energy | -7425.88464265 | Eh |
| Two Electron Energy | 3217.13312855 | Eh |
| Potential Energy | -3024.05869319 | Eh |
| Kinetic Energy | 1509.15723684 | Eh |
| Virial Ratio | 2.00380624 | |
| Dispersion correction | -0.030853248 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.72035 | 20.67072 | -0.04964 |
| y | 19.27407 | -19.19931 | 0.07476 |
| z | -1.66354 | 1.64425 | -0.01929 |
| μ [Debye] | 0.23330 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90145635 | Eh |
| Final Single Point Energy | -1514.9323096 | |
| Nuclear Repulsion | 2693.85005775 | Eh |
| Dispersion correction | -0.030853248 | Eh |
Report data
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