GENERAL INFO
| Title: | Carbosulfan_CONF62_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386696 |
| 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 | 1.721225 |
| S1 | N5 | 1.653447 |
| O2 | C7 | 1.450410 |
| O2 | C10 | 1.342221 |
| O3 | C14 | 1.369804 |
| O3 | C23 | 1.352083 |
| O4 | C23 | 1.199617 |
| N5 | C18 | 1.453517 |
| N5 | C17 | 1.461608 |
| N6 | C26 | 1.454368 |
| N6 | C23 | 1.365317 |
| C7 | C12 | 1.521374 |
| C7 | C8 | 1.548515 |
| C7 | C11 | 1.514479 |
| C8 | H27 | 1.094942 |
| C8 | C9 | 1.499945 |
| C8 | H28 | 1.091392 |
| C9 | C13 | 1.381591 |
| C9 | C10 | 1.383434 |
| C10 | C14 | 1.382519 |
| C11 | H30 | 1.090640 |
| C11 | H31 | 1.090763 |
| C11 | H29 | 1.090367 |
| C12 | H32 | 1.090838 |
| C12 | H33 | 1.090982 |
| C12 | H34 | 1.089906 |
| C13 | C15 | 1.391247 |
| C13 | H35 | 1.082401 |
| C14 | C16 | 1.384636 |
| C15 | H36 | 1.081193 |
| C15 | C16 | 1.389672 |
| C16 | H37 | 1.082106 |
| C17 | H38 | 1.095994 |
| C17 | C19 | 1.521211 |
| C17 | H39 | 1.093479 |
| C18 | H41 | 1.091185 |
| C18 | H40 | 1.096862 |
| C18 | C20 | 1.527971 |
| C19 | H42 | 1.093314 |
| C19 | C21 | 1.527697 |
| C19 | H43 | 1.091333 |
| C20 | C22 | 1.526726 |
| C20 | H44 | 1.093534 |
| C20 | H45 | 1.092954 |
| C21 | H46 | 1.092808 |
| C21 | H47 | 1.094850 |
| C21 | C24 | 1.523557 |
| C22 | H49 | 1.092727 |
| C22 | C25 | 1.523526 |
| C22 | H48 | 1.094633 |
| C24 | H52 | 1.090888 |
| C24 | H51 | 1.090961 |
| C24 | H50 | 1.090516 |
| C25 | H53 | 1.091582 |
| C25 | H54 | 1.090081 |
| C25 | H55 | 1.090324 |
| C26 | H57 | 1.091168 |
| C26 | H56 | 1.089496 |
| C26 | H58 | 1.086227 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89944355 | Eh |
| Nuclear Repulsion | 2854.65034690 | Eh |
| Electronic Energy | -4369.54979045 | Eh |
| One Electron Energy | -7747.32867144 | Eh |
| Two Electron Energy | 3377.77888098 | Eh |
| Potential Energy | -3024.03816011 | Eh |
| Kinetic Energy | 1509.13871656 | Eh |
| Virial Ratio | 2.00381723 | |
| Dispersion correction | -0.036415061 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.06147 | 19.67021 | -0.39126 |
| y | -15.94338 | 14.90109 | -1.04229 |
| z | -13.03504 | 12.31696 | -0.71808 |
| μ [Debye] | 3.36737 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89944355 | Eh |
| Final Single Point Energy | -1514.93585861 | |
| Nuclear Repulsion | 2854.6503469 | Eh |
| Dispersion correction | -0.036415061 | Eh |
Report data
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