GENERAL INFO
| Title: | Carbosulfan_CONF63_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386692 |
| 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 | 1.653502 |
| S1 | N6 | 1.721808 |
| O2 | C10 | 1.342593 |
| O2 | C7 | 1.449920 |
| O3 | C23 | 1.352867 |
| O3 | C14 | 1.370233 |
| O4 | C23 | 1.199729 |
| N5 | C18 | 1.453517 |
| N5 | C17 | 1.461570 |
| N6 | C26 | 1.454671 |
| N6 | C23 | 1.364831 |
| C7 | C8 | 1.548654 |
| C7 | C12 | 1.515112 |
| C7 | C11 | 1.520924 |
| C8 | H27 | 1.091462 |
| C8 | H28 | 1.094796 |
| C8 | C9 | 1.499624 |
| C9 | C10 | 1.383053 |
| C9 | C13 | 1.381559 |
| C10 | C14 | 1.382614 |
| C11 | H29 | 1.090040 |
| C11 | H30 | 1.090983 |
| C11 | H31 | 1.090799 |
| C12 | H32 | 1.090720 |
| C12 | H33 | 1.090404 |
| C12 | H34 | 1.090911 |
| C13 | H35 | 1.082361 |
| C13 | C15 | 1.391121 |
| C14 | C16 | 1.384514 |
| C15 | C16 | 1.389738 |
| C15 | H36 | 1.081186 |
| C16 | H37 | 1.082127 |
| C17 | H38 | 1.092314 |
| C17 | H39 | 1.096151 |
| C17 | C19 | 1.520180 |
| C18 | H40 | 1.091264 |
| C18 | C20 | 1.528484 |
| C18 | H41 | 1.097035 |
| C19 | H42 | 1.091402 |
| C19 | H43 | 1.093421 |
| C19 | C21 | 1.527509 |
| C20 | H45 | 1.093193 |
| C20 | C22 | 1.526165 |
| C20 | H44 | 1.093118 |
| C21 | C24 | 1.523745 |
| C21 | H46 | 1.094817 |
| C21 | H47 | 1.092783 |
| C22 | C25 | 1.523437 |
| C22 | H49 | 1.094656 |
| C22 | H48 | 1.092795 |
| C24 | H52 | 1.091093 |
| C24 | H50 | 1.090851 |
| C24 | H51 | 1.090498 |
| C25 | H53 | 1.090056 |
| C25 | H55 | 1.090402 |
| C25 | H54 | 1.091649 |
| C26 | H56 | 1.091393 |
| C26 | H57 | 1.089231 |
| C26 | H58 | 1.086168 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89909243 | Eh |
| Nuclear Repulsion | 2866.08951719 | Eh |
| Electronic Energy | -4380.98860962 | Eh |
| One Electron Energy | -7770.15592406 | Eh |
| Two Electron Energy | 3389.16731444 | Eh |
| Potential Energy | -3024.03980315 | Eh |
| Kinetic Energy | 1509.14071071 | Eh |
| Virial Ratio | 2.00381567 | |
| Dispersion correction | -0.037031420 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.07341 | 3.21404 | 0.14063 |
| y | -1.36236 | 0.74779 | -0.61458 |
| z | -28.88057 | 27.67741 | -1.20316 |
| μ [Debye] | 3.45261 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89909243 | Eh |
| Final Single Point Energy | -1514.93612385 | |
| Nuclear Repulsion | 2866.08951719 | Eh |
| Dispersion correction | -0.037031420 | Eh |
Report data
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