GENERAL INFO

Title: Cartap-hydrochloride_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343280
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 C13 1.790238
S1 C9 1.804399
S2 C14 1.793794
S2 C10 1.813931
O3 C13 1.203458
O4 C14 1.204840
N5 C8 1.445369
N5 C11 1.443895
N5 C12 1.440623
N6 C13 1.352899
N6 H27 1.005108
N6 H26 1.003587
N7 H28 1.003814
N7 C14 1.349522
N7 H29 1.004944
C8 C10 1.540431
C8 H15 1.095644
C8 C9 1.526683
C9 H16 1.090617
C9 H17 1.090208
C10 H19 1.091098
C10 H18 1.090688
C11 H22 1.086830
C11 H20 1.091168
C11 H21 1.101905
C12 H25 1.090863
C12 H24 1.091262
C12 H23 1.102605

Total SCF energy

Value Units
Total Energy -1386.99124011 Eh
Nuclear Repulsion 1210.97118929 Eh
Electronic Energy -2597.96242940 Eh
One Electron Energy -4312.98562742 Eh
Two Electron Energy 1715.02319802 Eh
Potential Energy -2770.15158777 Eh
Kinetic Energy 1383.16034765 Eh
Virial Ratio 2.00276967
Dispersion correction -0.014007443 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.00843 10.62529 -0.38314
y 0.09622 -0.30087 -0.20464
z 3.84372 -3.48347 0.36025
μ [Debye] 1.43438

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1386.99124011 Eh
Final Single Point Energy -1387.00524756
Nuclear Repulsion 1210.97118929 Eh
Dispersion correction -0.014007443 Eh

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