GENERAL INFO

Title: Cartap-hydrochloride_CONF64_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343272
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H15N3O2S2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C9 1.813456
S1 C13 1.793104
S2 C14 1.788308
S2 C10 1.804234
O3 C13 1.203804
O4 C14 1.205185
N5 C11 1.441834
N5 C12 1.440336
N5 C8 1.438974
N6 H27 1.004847
N6 H26 1.003570
N6 C13 1.350054
N7 H28 1.003743
N7 H29 1.004859
N7 C14 1.351779
C8 H15 1.096138
C8 C9 1.540323
C8 C10 1.525854
C9 H16 1.091260
C9 H17 1.091017
C10 H19 1.090259
C10 H18 1.090955
C11 H21 1.088910
C11 H20 1.092765
C11 H22 1.097068
C12 H25 1.091456
C12 H23 1.092159
C12 H24 1.099532

Total SCF energy

Value Units
Total Energy -1386.98995031 Eh
Nuclear Repulsion 1195.03325050 Eh
Electronic Energy -2582.02320081 Eh
One Electron Energy -4280.99704254 Eh
Two Electron Energy 1698.97384173 Eh
Potential Energy -2770.15373606 Eh
Kinetic Energy 1383.16378575 Eh
Virial Ratio 2.00276624
Dispersion correction -0.013779794 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.57559 8.20945 -0.36614
y -0.34699 0.24623 -0.10077
z -2.37144 3.23148 0.86003
μ [Debye] 2.38966

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1386.98995031 Eh
Final Single Point Energy -1387.0037301
Nuclear Repulsion 1195.0332505 Eh
Dispersion correction -0.013779794 Eh

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