GENERAL INFO

Title: Cartap-hydrochloride_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343249
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 1.787095
S1 C9 1.810051
S2 C10 1.806735
S2 C14 1.783883
O3 C13 1.218028
O4 C14 1.217831
N5 C12 1.448810
N5 C11 1.450336
N5 C8 1.453470
N6 H27 1.008470
N6 C13 1.335147
N6 H26 1.007077
N7 H29 1.008559
N7 H28 1.007046
N7 C14 1.336224
C8 C9 1.539211
C8 C10 1.526637
C8 H15 1.092879
C9 H17 1.090014
C9 H16 1.092209
C10 H18 1.090392
C10 H19 1.090920
C11 H20 1.091081
C11 H21 1.088404
C11 H22 1.098685
C12 H23 1.090310
C12 H24 1.091085
C12 H25 1.099052

Solvation input

CPCM Dielectric -0.04709345Eh

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 -1387.02133206 Eh
Nuclear Repulsion 1190.42642036 Eh
Electronic Energy -2577.44775242 Eh
One Electron Energy -4272.69011189 Eh
Two Electron Energy 1695.24235947 Eh
Potential Energy -2770.09973357 Eh
Kinetic Energy 1383.07840151 Eh
Virial Ratio 2.00285084
Dispersion correction -0.013649378 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.42410 11.65668 1.23259
y 1.74071 -2.46611 -0.72540
z -1.29907 0.65618 -0.64289
μ [Debye] 3.98566

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1387.02133206 Eh
Final Single Point Energy -1387.03498144
CPCM Dielectric -0.04709345 Eh
Nuclear Repulsion 1190.42642036 Eh
Dispersion correction -0.013649378 Eh

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