GENERAL INFO

Title: Cartap-hydrochloride_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343257
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 1.791919
S1 C9 1.811425
S2 C10 1.807401
S2 C14 1.787047
O3 C13 1.213531
O4 C14 1.213834
N5 C11 1.444558
N5 C12 1.447849
N5 C8 1.451643
N6 H27 1.008603
N6 H26 1.007034
N6 C13 1.337418
N7 C14 1.338896
N7 H28 1.006944
N7 H29 1.008151
C8 C9 1.537646
C8 H15 1.094199
C8 C10 1.527037
C9 H16 1.090292
C9 H17 1.091341
C10 H19 1.090271
C10 H18 1.090346
C11 H21 1.100886
C11 H20 1.091927
C11 H22 1.091105
C12 H25 1.091822
C12 H24 1.099615
C12 H23 1.088894

Solvation input

CPCM Dielectric -0.03874276Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1387.01984456 Eh
Nuclear Repulsion 1195.83884480 Eh
Electronic Energy -2582.85868936 Eh
One Electron Energy -4283.40289243 Eh
Two Electron Energy 1700.54420307 Eh
Potential Energy -2770.09964242 Eh
Kinetic Energy 1383.07979786 Eh
Virial Ratio 2.00284875
Dispersion correction -0.013730274 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.07535 10.68131 -0.39404
y 3.09213 -2.93121 0.16092
z 3.57503 -5.58542 -2.01039
μ [Debye] 5.22327

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1387.01984456 Eh
Final Single Point Energy -1387.03357484
CPCM Dielectric -0.03874276 Eh
Nuclear Repulsion 1195.8388448 Eh
Dispersion correction -0.013730274 Eh

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