GENERAL INFO
| Title: | Carbosulfan_CONF840_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386663 |
| 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 | 1.661338 |
| S1 | N6 | 1.714532 |
| O2 | C10 | 1.342354 |
| O2 | C7 | 1.450561 |
| O3 | C14 | 1.369896 |
| O3 | C23 | 1.350645 |
| O4 | C23 | 1.199224 |
| N5 | C17 | 1.456485 |
| N5 | C18 | 1.459864 |
| N6 | C26 | 1.454329 |
| N6 | C23 | 1.370115 |
| C7 | C8 | 1.546643 |
| C7 | C11 | 1.514613 |
| C7 | C12 | 1.521522 |
| C8 | H28 | 1.091314 |
| C8 | H27 | 1.094890 |
| C8 | C9 | 1.499687 |
| C9 | C10 | 1.384669 |
| C9 | C13 | 1.381055 |
| C10 | C14 | 1.383292 |
| C11 | H29 | 1.090354 |
| C11 | H30 | 1.090838 |
| C11 | H31 | 1.090495 |
| C12 | H34 | 1.090870 |
| C12 | H33 | 1.089810 |
| C12 | H32 | 1.090961 |
| C13 | C15 | 1.391082 |
| C13 | H35 | 1.082390 |
| C14 | C16 | 1.385761 |
| C15 | C16 | 1.388779 |
| C15 | H36 | 1.081199 |
| C16 | H37 | 1.082050 |
| C17 | H38 | 1.090131 |
| C17 | C19 | 1.524389 |
| C17 | H39 | 1.100132 |
| C18 | C20 | 1.520143 |
| C18 | H41 | 1.096670 |
| C18 | H40 | 1.091835 |
| C19 | H42 | 1.093517 |
| C19 | H43 | 1.093449 |
| C19 | C21 | 1.526012 |
| C20 | H45 | 1.091664 |
| C20 | H44 | 1.094390 |
| C20 | C22 | 1.525734 |
| C21 | H47 | 1.092533 |
| C21 | H46 | 1.094396 |
| C21 | C24 | 1.523393 |
| C22 | H49 | 1.092774 |
| C22 | C25 | 1.523496 |
| C22 | H48 | 1.092478 |
| C24 | H50 | 1.089985 |
| C24 | H52 | 1.090496 |
| C24 | H51 | 1.091401 |
| C25 | H54 | 1.090618 |
| C25 | H55 | 1.091792 |
| C25 | H53 | 1.091088 |
| C26 | H58 | 1.087824 |
| C26 | H56 | 1.091556 |
| C26 | H57 | 1.086740 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90011515 | Eh |
| Nuclear Repulsion | 2778.26136386 | Eh |
| Electronic Energy | -4293.16147901 | Eh |
| One Electron Energy | -7594.53686870 | Eh |
| Two Electron Energy | 3301.37538969 | Eh |
| Potential Energy | -3024.04501905 | Eh |
| Kinetic Energy | 1509.14490390 | Eh |
| Virial Ratio | 2.00381356 | |
| Dispersion correction | -0.033377306 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.84945 | 19.78342 | -0.06603 |
| y | -10.82878 | 10.17294 | -0.65584 |
| z | -27.94151 | 26.90927 | -1.03224 |
| μ [Debye] | 3.11307 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90011515 | Eh |
| Final Single Point Energy | -1514.93349246 | |
| Nuclear Repulsion | 2778.26136386 | Eh |
| Dispersion correction | -0.033377306 | Eh |
Report data
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