GENERAL INFO

Title: Cartap-hydrochloride_CONF50_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343277
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 1.801872
S1 C13 1.791295
S2 C14 1.791031
S2 C10 1.808229
O3 C13 1.203700
O4 C14 1.204379
N5 C11 1.439094
N5 C12 1.440740
N5 C8 1.441725
N6 C13 1.352925
N6 H26 1.003765
N6 H27 1.005326
N7 H28 1.003531
N7 H29 1.004875
N7 C14 1.350682
C8 C9 1.535334
C8 H15 1.091855
C8 C10 1.533334
C9 H16 1.091073
C9 H17 1.091625
C10 H18 1.091583
C10 H19 1.090219
C11 H22 1.101270
C11 H20 1.089435
C11 H21 1.091352
C12 H24 1.098023
C12 H23 1.090176
C12 H25 1.093181

Total SCF energy

Value Units
Total Energy -1386.99153678 Eh
Nuclear Repulsion 1200.84177842 Eh
Electronic Energy -2587.83331520 Eh
One Electron Energy -4292.72074704 Eh
Two Electron Energy 1704.88743185 Eh
Potential Energy -2770.15596759 Eh
Kinetic Energy 1383.16443082 Eh
Virial Ratio 2.00276692
Dispersion correction -0.014133751 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.62258 7.04784 -0.57474
y 2.29855 -1.30625 0.99230
z -1.21828 0.44415 -0.77413
μ [Debye] 3.51676

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1386.99153678 Eh
Final Single Point Energy -1387.00567053
Nuclear Repulsion 1200.84177842 Eh
Dispersion correction -0.014133751 Eh

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