GENERAL INFO
| Title: | Carbosulfan_CONF845_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386662 |
| 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 | 1.716402 |
| S1 | N5 | 1.649227 |
| O2 | C7 | 1.451529 |
| O2 | C10 | 1.341899 |
| O3 | C23 | 1.350727 |
| O3 | C14 | 1.373387 |
| O4 | C23 | 1.200193 |
| N5 | C18 | 1.455583 |
| N5 | C17 | 1.453694 |
| N6 | C23 | 1.369213 |
| N6 | C26 | 1.451506 |
| C7 | C12 | 1.514562 |
| C7 | C11 | 1.521218 |
| C7 | C8 | 1.548070 |
| C8 | H27 | 1.091646 |
| C8 | C9 | 1.497280 |
| C8 | H28 | 1.094663 |
| C9 | C13 | 1.380190 |
| C9 | C10 | 1.386386 |
| C10 | C14 | 1.382585 |
| C11 | H29 | 1.090947 |
| C11 | H31 | 1.090953 |
| C11 | H30 | 1.090339 |
| C12 | H32 | 1.090663 |
| C12 | H34 | 1.090480 |
| C12 | H33 | 1.089587 |
| C13 | C15 | 1.390835 |
| C13 | H35 | 1.082465 |
| C14 | C16 | 1.386294 |
| C15 | C16 | 1.387611 |
| C15 | H36 | 1.081226 |
| C16 | H37 | 1.082372 |
| C17 | H38 | 1.095914 |
| C17 | H39 | 1.091145 |
| C17 | C19 | 1.526849 |
| C18 | H41 | 1.090981 |
| C18 | C20 | 1.525471 |
| C18 | H40 | 1.095643 |
| C19 | H42 | 1.094813 |
| C19 | H43 | 1.092984 |
| C19 | C21 | 1.523239 |
| C20 | H44 | 1.094846 |
| C20 | H45 | 1.095147 |
| C20 | C22 | 1.522299 |
| C21 | H46 | 1.094666 |
| C21 | H47 | 1.093211 |
| C21 | C24 | 1.521857 |
| C22 | H48 | 1.092373 |
| C22 | C25 | 1.521805 |
| C22 | H49 | 1.094603 |
| C24 | H51 | 1.091248 |
| C24 | H52 | 1.090609 |
| C24 | H50 | 1.091711 |
| C25 | H54 | 1.091340 |
| C25 | H55 | 1.090112 |
| C25 | H53 | 1.091320 |
| C26 | H57 | 1.087838 |
| C26 | H58 | 1.092213 |
| C26 | H56 | 1.087209 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89978964 | Eh |
| Nuclear Repulsion | 2731.72443705 | Eh |
| Electronic Energy | -4246.62422669 | Eh |
| One Electron Energy | -7501.56829386 | Eh |
| Two Electron Energy | 3254.94406717 | Eh |
| Potential Energy | -3024.04121169 | Eh |
| Kinetic Energy | 1509.14142205 | Eh |
| Virial Ratio | 2.00381566 | |
| Dispersion correction | -0.032239874 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.25365 | 34.40772 | -0.84593 |
| y | -1.26884 | 0.79192 | -0.47692 |
| z | -3.77179 | 3.90431 | 0.13252 |
| μ [Debye] | 2.49123 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89978964 | Eh |
| Final Single Point Energy | -1514.93202951 | |
| Nuclear Repulsion | 2731.72443705 | Eh |
| Dispersion correction | -0.032239874 | Eh |
Report data
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