GENERAL INFO

Title: Cartap-hydrochloride_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343265
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 1.791242
S1 C9 1.810811
S2 C10 1.806771
S2 C14 1.788541
O3 C13 1.213943
O4 C14 1.213895
N5 C12 1.445725
N5 C11 1.447441
N5 C8 1.450591
N6 H27 1.008478
N6 C13 1.337355
N6 H26 1.006913
N7 H29 1.008547
N7 H28 1.006882
N7 C14 1.338683
C8 C9 1.538921
C8 C10 1.526930
C8 H15 1.092881
C9 H17 1.090333
C9 H16 1.092428
C10 H18 1.090791
C10 H19 1.091180
C11 H20 1.091735
C11 H21 1.089064
C11 H22 1.099798
C12 H23 1.090769
C12 H24 1.091760
C12 H25 1.100200

Solvation input

CPCM Dielectric -0.03793315Eh

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 -1387.02093468 Eh
Nuclear Repulsion 1192.80623029 Eh
Electronic Energy -2579.82716497 Eh
One Electron Energy -4277.32352402 Eh
Two Electron Energy 1697.49635904 Eh
Potential Energy -2770.09848094 Eh
Kinetic Energy 1383.07754626 Eh
Virial Ratio 2.00285117
Dispersion correction -0.013788183 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.37211 11.40066 1.02855
y 2.03648 -2.72653 -0.69005
z -1.42157 0.69475 -0.72681
μ [Debye] 3.65023

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1387.02093468 Eh
Final Single Point Energy -1387.03472287
CPCM Dielectric -0.03793315 Eh
Nuclear Repulsion 1192.80623029 Eh
Dispersion correction -0.013788183 Eh

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