GENERAL INFO
| Title: | Carbosulfan_CONF1573_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386798 |
| 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 | 1.665363 |
| S1 | N6 | 1.715083 |
| O2 | C7 | 1.450892 |
| O2 | C10 | 1.341973 |
| O3 | C14 | 1.371206 |
| O3 | C23 | 1.350510 |
| O4 | C23 | 1.199432 |
| N5 | C18 | 1.462990 |
| N5 | C17 | 1.457778 |
| N6 | C26 | 1.456175 |
| N6 | C23 | 1.368389 |
| C7 | C8 | 1.547667 |
| C7 | C11 | 1.514555 |
| C7 | C12 | 1.521110 |
| C8 | H27 | 1.094813 |
| C8 | C9 | 1.499598 |
| C8 | H28 | 1.091337 |
| C9 | C13 | 1.381017 |
| C9 | C10 | 1.384584 |
| C10 | C14 | 1.382818 |
| C11 | H31 | 1.090444 |
| C11 | H29 | 1.090316 |
| C11 | H30 | 1.090404 |
| C12 | H32 | 1.091025 |
| C12 | H34 | 1.090884 |
| C12 | H33 | 1.089889 |
| C13 | H35 | 1.082409 |
| C13 | C15 | 1.391169 |
| C14 | C16 | 1.385180 |
| C15 | C16 | 1.388816 |
| C15 | H36 | 1.081157 |
| C16 | H37 | 1.082132 |
| C17 | H39 | 1.092233 |
| C17 | H38 | 1.100159 |
| C17 | C19 | 1.520447 |
| C18 | C20 | 1.519613 |
| C18 | H40 | 1.094041 |
| C18 | H41 | 1.095979 |
| C19 | H42 | 1.091714 |
| C19 | H43 | 1.093664 |
| C19 | C21 | 1.526965 |
| C20 | C22 | 1.522723 |
| C20 | H44 | 1.091220 |
| C20 | H45 | 1.094683 |
| C21 | H47 | 1.094289 |
| C21 | C24 | 1.523117 |
| C21 | H46 | 1.092343 |
| C22 | H48 | 1.094920 |
| C22 | H49 | 1.091984 |
| C22 | C25 | 1.522001 |
| C24 | H50 | 1.091243 |
| C24 | H51 | 1.090022 |
| C24 | H52 | 1.090322 |
| C25 | H53 | 1.091194 |
| C25 | H55 | 1.091376 |
| C25 | H54 | 1.090251 |
| C26 | H56 | 1.089134 |
| C26 | H57 | 1.090623 |
| C26 | H58 | 1.086018 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90065925 | Eh |
| Nuclear Repulsion | 2751.90208668 | Eh |
| Electronic Energy | -4266.80274593 | Eh |
| One Electron Energy | -7541.92831209 | Eh |
| Two Electron Energy | 3275.12556616 | Eh |
| Potential Energy | -3024.04714585 | Eh |
| Kinetic Energy | 1509.14648660 | Eh |
| Virial Ratio | 2.00381287 | |
| Dispersion correction | -0.031342425 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.24253 | 21.14390 | -0.09863 |
| y | -5.77421 | 4.94452 | -0.82969 |
| z | -23.84665 | 23.02953 | -0.81712 |
| μ [Debye] | 2.97054 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90065925 | Eh |
| Final Single Point Energy | -1514.93200168 | |
| Nuclear Repulsion | 2751.90208668 | Eh |
| Dispersion correction | -0.031342425 | Eh |
Report data
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