GENERAL INFO

Title: Cartap-hydrochloride_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343251
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 1.787372
S1 C9 1.805978
S2 C10 1.810452
S2 C14 1.788963
O3 C13 1.213804
O4 C14 1.214086
N5 C11 1.445258
N5 C12 1.447822
N5 C8 1.450917
N6 C13 1.338837
N6 H26 1.006754
N6 H27 1.008475
N7 C14 1.337816
N7 H29 1.008537
N7 H28 1.007267
C8 C10 1.537918
C8 C9 1.527051
C8 H15 1.092737
C9 H17 1.090974
C9 H16 1.091284
C10 H19 1.092296
C10 H18 1.090269
C11 H21 1.100361
C11 H20 1.090940
C11 H22 1.091965
C12 H24 1.088977
C12 H25 1.091842
C12 H23 1.099765

Solvation input

CPCM Dielectric -0.03790017Eh

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 -1387.02083427 Eh
Nuclear Repulsion 1193.83355877 Eh
Electronic Energy -2580.85439304 Eh
One Electron Energy -4279.40091953 Eh
Two Electron Energy 1698.54652649 Eh
Potential Energy -2770.10520943 Eh
Kinetic Energy 1383.08437517 Eh
Virial Ratio 2.00284615
Dispersion correction -0.013825157 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.45555 11.41489 0.95934
y 1.40663 -0.70859 0.69803
z 1.68303 -2.42249 -0.73947
μ [Debye] 3.55342

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1387.02083427 Eh
Final Single Point Energy -1387.03465942
CPCM Dielectric -0.03790017 Eh
Nuclear Repulsion 1193.83355877 Eh
Dispersion correction -0.013825157 Eh

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