GENERAL INFO

Title: Cartap-hydrochloride_CONF36_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343238
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 1.783799
S1 C9 1.808269
S2 C14 1.787518
S2 C10 1.811432
O3 C13 1.218808
O4 C14 1.217861
N5 C12 1.449949
N5 C8 1.454910
N5 C11 1.447871
N6 C13 1.336055
N6 H27 1.008542
N6 H26 1.006877
N7 C14 1.335190
N7 H28 1.007293
N7 H29 1.008559
C8 H15 1.093235
C8 C10 1.538731
C8 C9 1.524930
C9 H17 1.090711
C9 H16 1.088435
C10 H19 1.090426
C10 H18 1.090700
C11 H22 1.098968
C11 H21 1.090571
C11 H20 1.091108
C12 H24 1.098365
C12 H23 1.090917
C12 H25 1.089760

Solvation input

CPCM Dielectric -0.04828649Eh

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 -1387.02144692 Eh
Nuclear Repulsion 1200.47098871 Eh
Electronic Energy -2587.49243562 Eh
One Electron Energy -4292.98578841 Eh
Two Electron Energy 1705.49335279 Eh
Potential Energy -2770.09925661 Eh
Kinetic Energy 1383.07780970 Eh
Virial Ratio 2.00285135
Dispersion correction -0.013337126 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.05201 13.11406 0.06205
y 2.09201 -2.68178 -0.58977
z 0.93627 -1.71774 -0.78146
μ [Debye] 2.49351

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1387.02144692 Eh
Final Single Point Energy -1387.03478404
CPCM Dielectric -0.04828649 Eh
Nuclear Repulsion 1200.47098871 Eh
Dispersion correction -0.013337126 Eh

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