GENERAL INFO
| Title: | Carbosulfan_CONF152_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386800 |
| 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 | 1.651513 |
| S1 | N6 | 1.720481 |
| O2 | C10 | 1.341599 |
| O2 | C7 | 1.450461 |
| O3 | C14 | 1.369666 |
| O3 | C23 | 1.352569 |
| O4 | C23 | 1.199473 |
| N5 | C18 | 1.461101 |
| N5 | C17 | 1.454152 |
| N6 | C26 | 1.454348 |
| N6 | C23 | 1.366727 |
| C7 | C8 | 1.549529 |
| C7 | C11 | 1.515261 |
| C7 | C12 | 1.520887 |
| C8 | H27 | 1.094587 |
| C8 | H28 | 1.091525 |
| C8 | C9 | 1.499286 |
| C9 | C13 | 1.381607 |
| C9 | C10 | 1.383455 |
| C10 | C14 | 1.383138 |
| C11 | H30 | 1.090526 |
| C11 | H29 | 1.090410 |
| C11 | H31 | 1.090865 |
| C12 | H32 | 1.090829 |
| C12 | H33 | 1.090893 |
| C12 | H34 | 1.090311 |
| C13 | C15 | 1.390972 |
| C13 | H35 | 1.082367 |
| C14 | C16 | 1.384991 |
| C15 | C16 | 1.389254 |
| C15 | H36 | 1.081202 |
| C16 | H37 | 1.082096 |
| C17 | H38 | 1.094194 |
| C17 | H39 | 1.092499 |
| C17 | C19 | 1.526002 |
| C18 | C20 | 1.519221 |
| C18 | H41 | 1.093029 |
| C18 | H40 | 1.093474 |
| C19 | C21 | 1.522807 |
| C19 | H43 | 1.095676 |
| C19 | H42 | 1.092570 |
| C20 | H45 | 1.091633 |
| C20 | H44 | 1.094218 |
| C20 | C22 | 1.523743 |
| C21 | C24 | 1.521857 |
| C21 | H47 | 1.094838 |
| C21 | H46 | 1.091615 |
| C22 | H49 | 1.094874 |
| C22 | H48 | 1.094395 |
| C22 | C25 | 1.521149 |
| C24 | H51 | 1.091491 |
| C24 | H50 | 1.091257 |
| C24 | H52 | 1.090905 |
| C25 | H54 | 1.090950 |
| C25 | H55 | 1.091286 |
| C25 | H53 | 1.090082 |
| C26 | H58 | 1.086146 |
| C26 | H56 | 1.089606 |
| C26 | H57 | 1.090859 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90008566 | Eh |
| Nuclear Repulsion | 2866.60546038 | Eh |
| Electronic Energy | -4381.50554604 | Eh |
| One Electron Energy | -7771.25253533 | Eh |
| Two Electron Energy | 3389.74698929 | Eh |
| Potential Energy | -3024.05027857 | Eh |
| Kinetic Energy | 1509.15019291 | Eh |
| Virial Ratio | 2.00381002 | |
| Dispersion correction | -0.036542792 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.57166 | 10.45844 | -0.11322 |
| y | -12.52620 | 11.81076 | -0.71545 |
| z | -21.49756 | 20.46430 | -1.03326 |
| μ [Debye] | 3.20741 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90008566 | Eh |
| Final Single Point Energy | -1514.93662845 | |
| Nuclear Repulsion | 2866.60546038 | Eh |
| Dispersion correction | -0.036542792 | Eh |
Report data
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