GENERAL INFO
| Title: | Carbosulfan_CONF71_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386684 |
| 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 | 1.653828 |
| S1 | N6 | 1.721372 |
| O2 | C10 | 1.342037 |
| O2 | C7 | 1.451040 |
| O3 | C14 | 1.369239 |
| O3 | C23 | 1.351985 |
| O4 | C23 | 1.199382 |
| N5 | C18 | 1.460653 |
| N5 | C17 | 1.452849 |
| N6 | C23 | 1.365822 |
| N6 | C26 | 1.454659 |
| C7 | C8 | 1.547988 |
| C7 | C11 | 1.514883 |
| C7 | C12 | 1.521612 |
| C8 | H27 | 1.094844 |
| C8 | H28 | 1.091388 |
| C8 | C9 | 1.499418 |
| C9 | C13 | 1.381499 |
| C9 | C10 | 1.383564 |
| C10 | C14 | 1.382779 |
| C11 | H31 | 1.090809 |
| C11 | H30 | 1.090354 |
| C11 | H29 | 1.090804 |
| C12 | H34 | 1.090870 |
| C12 | H32 | 1.090953 |
| C12 | H33 | 1.089894 |
| C13 | C15 | 1.390997 |
| C13 | H35 | 1.082375 |
| C14 | C16 | 1.385012 |
| C15 | C16 | 1.389391 |
| C15 | H36 | 1.081196 |
| C16 | H37 | 1.082102 |
| C17 | H38 | 1.097002 |
| C17 | H39 | 1.090989 |
| C17 | C19 | 1.527356 |
| C18 | C20 | 1.520992 |
| C18 | H41 | 1.093507 |
| C18 | H40 | 1.095803 |
| C19 | H42 | 1.093710 |
| C19 | C21 | 1.526262 |
| C19 | H43 | 1.093011 |
| C20 | H45 | 1.091688 |
| C20 | H44 | 1.093329 |
| C20 | C22 | 1.527777 |
| C21 | C24 | 1.523648 |
| C21 | H46 | 1.092605 |
| C21 | H47 | 1.094613 |
| C22 | H49 | 1.092786 |
| C22 | H48 | 1.094867 |
| C22 | C25 | 1.523950 |
| C24 | H50 | 1.091754 |
| C24 | H52 | 1.090204 |
| C24 | H51 | 1.090062 |
| C25 | H55 | 1.091092 |
| C25 | H54 | 1.090673 |
| C25 | H53 | 1.090504 |
| C26 | H57 | 1.089636 |
| C26 | H56 | 1.086204 |
| C26 | H58 | 1.091024 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89951566 | Eh |
| Nuclear Repulsion | 2846.58156891 | Eh |
| Electronic Energy | -4361.48108457 | Eh |
| One Electron Energy | -7731.19226322 | Eh |
| Two Electron Energy | 3369.71117865 | Eh |
| Potential Energy | -3024.03547566 | Eh |
| Kinetic Energy | 1509.13596000 | Eh |
| Virial Ratio | 2.00381911 | |
| Dispersion correction | -0.036098968 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.71934 | 13.71037 | -0.00897 |
| y | -13.61262 | 12.87022 | -0.74240 |
| z | -22.12486 | 21.02824 | -1.09662 |
| μ [Debye] | 3.36614 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89951566 | Eh |
| Final Single Point Energy | -1514.93561463 | |
| Nuclear Repulsion | 2846.58156891 | Eh |
| Dispersion correction | -0.036098968 | Eh |
Report data
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