GENERAL INFO

Title: Cartap-hydrochloride_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343242
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 1.786259
S1 C9 1.810273
S2 C10 1.810575
S2 C14 1.784168
O3 C13 1.217438
O4 C14 1.218395
N5 C11 1.446834
N5 C8 1.456656
N5 C12 1.449552
N6 C13 1.335203
N6 H26 1.006509
N6 H27 1.008844
N7 H29 1.008346
N7 H28 1.006674
N7 C14 1.336524
C8 C10 1.532003
C8 C9 1.536738
C8 H15 1.089983
C9 H16 1.092170
C9 H17 1.088432
C10 H19 1.089469
C10 H18 1.091455
C11 H20 1.090143
C11 H22 1.099168
C11 H21 1.091369
C12 H24 1.095941
C12 H23 1.090215
C12 H25 1.092489

Solvation input

CPCM Dielectric -0.04887393Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1387.01882037 Eh
Nuclear Repulsion 1219.93094993 Eh
Electronic Energy -2606.94977030 Eh
One Electron Energy -4332.19024082 Eh
Two Electron Energy 1725.24047053 Eh
Potential Energy -2770.10699947 Eh
Kinetic Energy 1383.08817910 Eh
Virial Ratio 2.00284193
Dispersion correction -0.014092054 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.09147 11.71610 0.62463
y 5.65064 -4.28030 1.37034
z -3.00688 4.10544 1.09856
μ [Debye] 4.73813

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1387.01882037 Eh
Final Single Point Energy -1387.03291242
CPCM Dielectric -0.04887393 Eh
Nuclear Repulsion 1219.93094993 Eh
Dispersion correction -0.014092054 Eh

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