GENERAL INFO
| Title: | Carbosulfan_CONF117_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386822 |
| 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 | 1.645726 |
| S1 | N6 | 1.719491 |
| O2 | C10 | 1.341938 |
| O2 | C7 | 1.450320 |
| O3 | C23 | 1.352668 |
| O3 | C14 | 1.371192 |
| O4 | C23 | 1.199776 |
| N5 | C17 | 1.453150 |
| N5 | C18 | 1.457214 |
| N6 | C26 | 1.454125 |
| N6 | C23 | 1.365955 |
| C7 | C8 | 1.548637 |
| C7 | C11 | 1.514593 |
| C7 | C12 | 1.521577 |
| C8 | H28 | 1.091339 |
| C8 | H27 | 1.094821 |
| C8 | C9 | 1.499718 |
| C9 | C10 | 1.384158 |
| C9 | C13 | 1.381302 |
| C10 | C14 | 1.382380 |
| C11 | H29 | 1.090399 |
| C11 | H31 | 1.090384 |
| C11 | H30 | 1.090856 |
| C12 | H32 | 1.090861 |
| C12 | H33 | 1.090939 |
| C12 | H34 | 1.090390 |
| C13 | H35 | 1.082417 |
| C13 | C15 | 1.391453 |
| C14 | C16 | 1.384951 |
| C15 | C16 | 1.389190 |
| C15 | H36 | 1.081239 |
| C16 | H37 | 1.082123 |
| C17 | H39 | 1.093416 |
| C17 | H38 | 1.093608 |
| C17 | C19 | 1.523963 |
| C18 | C20 | 1.525080 |
| C18 | H40 | 1.094661 |
| C18 | H41 | 1.088076 |
| C19 | C21 | 1.522007 |
| C19 | H43 | 1.095407 |
| C19 | H42 | 1.092703 |
| C20 | C22 | 1.522302 |
| C20 | H45 | 1.095626 |
| C20 | H44 | 1.095037 |
| C21 | H47 | 1.095230 |
| C21 | H46 | 1.092159 |
| C21 | C24 | 1.521877 |
| C22 | C25 | 1.521447 |
| C22 | H48 | 1.092801 |
| C22 | H49 | 1.094065 |
| C24 | H51 | 1.090887 |
| C24 | H50 | 1.091546 |
| C24 | H52 | 1.091314 |
| C25 | H55 | 1.090175 |
| C25 | H54 | 1.091316 |
| C25 | H53 | 1.091489 |
| C26 | H56 | 1.089381 |
| C26 | H58 | 1.086293 |
| C26 | H57 | 1.091066 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89960213 | Eh |
| Nuclear Repulsion | 2816.84494334 | Eh |
| Electronic Energy | -4331.74454547 | Eh |
| One Electron Energy | -7671.77755063 | Eh |
| Two Electron Energy | 3340.03300516 | Eh |
| Potential Energy | -3024.04552966 | Eh |
| Kinetic Energy | 1509.14592753 | Eh |
| Virial Ratio | 2.00381254 | |
| Dispersion correction | -0.034771068 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.21496 | 17.09648 | -0.11848 |
| y | -6.05611 | 5.45281 | -0.60331 |
| z | -23.57234 | 22.52164 | -1.05071 |
| μ [Debye] | 3.09432 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89960213 | Eh |
| Final Single Point Energy | -1514.9343732 | |
| Nuclear Repulsion | 2816.84494334 | Eh |
| Dispersion correction | -0.034771068 | Eh |
Report data
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