GENERAL INFO

Title: Cartap-hydrochloride_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343235
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 1.785570
S1 C9 1.809580
S2 C14 1.783051
S2 C10 1.807557
O3 C13 1.217702
O4 C14 1.217592
N5 C11 1.448831
N5 C12 1.450629
N5 C8 1.453232
N6 H26 1.007046
N6 H27 1.008129
N6 C13 1.335136
N7 H29 1.008489
N7 H28 1.006504
N7 C14 1.335863
C8 H15 1.093042
C8 C9 1.539210
C8 C10 1.527221
C9 H17 1.089891
C9 H16 1.092171
C10 H18 1.090282
C10 H19 1.090806
C11 H21 1.090327
C11 H22 1.091270
C11 H20 1.099250
C12 H25 1.091153
C12 H23 1.088300
C12 H24 1.098668

Solvation input

CPCM Dielectric -0.04693694Eh

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 -1387.02131747 Eh
Nuclear Repulsion 1188.90480224 Eh
Electronic Energy -2575.92611971 Eh
One Electron Energy -4269.64348620 Eh
Two Electron Energy 1693.71736649 Eh
Potential Energy -2770.10695059 Eh
Kinetic Energy 1383.08563312 Eh
Virial Ratio 2.00284558
Dispersion correction -0.013579932 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.32506 11.58517 1.26011
y 1.78501 -2.38978 -0.60476
z -0.38243 -0.34325 -0.72568
μ [Debye] 4.00301

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1387.02131747 Eh
Final Single Point Energy -1387.0348974
CPCM Dielectric -0.04693694 Eh
Nuclear Repulsion 1188.90480224 Eh
Dispersion correction -0.013579932 Eh

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