GENERAL INFO
| Title: | Carbosulfan_CONF1652_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386789 |
| 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 | 1.714044 |
| S1 | N5 | 1.665909 |
| O2 | C10 | 1.341943 |
| O2 | C7 | 1.450288 |
| O3 | C14 | 1.372625 |
| O3 | C23 | 1.349579 |
| O4 | C23 | 1.199115 |
| N5 | C17 | 1.457181 |
| N5 | C18 | 1.461447 |
| N6 | C23 | 1.369161 |
| N6 | C26 | 1.455700 |
| C7 | C11 | 1.521694 |
| C7 | C12 | 1.515107 |
| C7 | C8 | 1.547999 |
| C8 | H27 | 1.091523 |
| C8 | C9 | 1.498809 |
| C8 | H28 | 1.094309 |
| C9 | C10 | 1.384769 |
| C9 | C13 | 1.380781 |
| C10 | C14 | 1.382288 |
| C11 | H31 | 1.091407 |
| C11 | H30 | 1.090890 |
| C11 | H29 | 1.090645 |
| C12 | H32 | 1.089900 |
| C12 | H34 | 1.090399 |
| C12 | H33 | 1.090444 |
| C13 | H35 | 1.082443 |
| C13 | C15 | 1.391025 |
| C14 | C16 | 1.385257 |
| C15 | C16 | 1.388546 |
| C15 | H36 | 1.081158 |
| C16 | H37 | 1.082141 |
| C17 | H38 | 1.099842 |
| C17 | H39 | 1.093779 |
| C17 | C19 | 1.519477 |
| C18 | H40 | 1.094268 |
| C18 | H41 | 1.096626 |
| C18 | C20 | 1.518856 |
| C19 | H42 | 1.092378 |
| C19 | H43 | 1.093788 |
| C19 | C21 | 1.523792 |
| C20 | C22 | 1.522254 |
| C20 | H44 | 1.090921 |
| C20 | H45 | 1.094640 |
| C21 | H47 | 1.094157 |
| C21 | H46 | 1.094360 |
| C21 | C24 | 1.521456 |
| C22 | H49 | 1.091961 |
| C22 | H48 | 1.094922 |
| C22 | C25 | 1.522048 |
| C24 | H52 | 1.089963 |
| C24 | H51 | 1.090969 |
| C24 | H50 | 1.091009 |
| C25 | H55 | 1.090229 |
| C25 | H54 | 1.091172 |
| C25 | H53 | 1.091658 |
| C26 | H57 | 1.088923 |
| C26 | H58 | 1.090582 |
| C26 | H56 | 1.086135 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90093995 | Eh |
| Nuclear Repulsion | 2744.24194630 | Eh |
| Electronic Energy | -4259.14288625 | Eh |
| One Electron Energy | -7526.50869679 | Eh |
| Two Electron Energy | 3267.36581055 | Eh |
| Potential Energy | -3024.05663926 | Eh |
| Kinetic Energy | 1509.15569932 | Eh |
| Virial Ratio | 2.00380692 | |
| Dispersion correction | -0.031551523 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.66227 | 21.68857 | 0.02630 |
| y | -4.41829 | 3.67217 | -0.74612 |
| z | -24.83617 | 23.88451 | -0.95166 |
| μ [Debye] | 3.07447 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90093995 | Eh |
| Final Single Point Energy | -1514.93249147 | |
| Nuclear Repulsion | 2744.2419463 | Eh |
| Dispersion correction | -0.031551523 | Eh |
Report data
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