GENERAL INFO

Title: Cartap-hydrochloride_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343243
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 1.785394
S1 C9 1.809089
S2 C10 1.806447
S2 C14 1.783310
O3 C13 1.218195
O4 C14 1.218630
N5 C12 1.449885
N5 C8 1.454023
N5 C11 1.448490
N6 H26 1.007283
N6 C13 1.335607
N6 H27 1.008520
N7 H29 1.008411
N7 H28 1.006953
N7 C14 1.336402
C8 C10 1.525094
C8 C9 1.538752
C8 H15 1.092245
C9 H16 1.092281
C9 H17 1.089668
C10 H19 1.089614
C10 H18 1.091199
C11 H21 1.090482
C11 H20 1.098868
C11 H22 1.090937
C12 H25 1.089637
C12 H24 1.090826
C12 H23 1.098312

Solvation input

CPCM Dielectric -0.04960233Eh

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 -1387.02226017 Eh
Nuclear Repulsion 1208.61342793 Eh
Electronic Energy -2595.63568810 Eh
One Electron Energy -4309.55072287 Eh
Two Electron Energy 1713.91503477 Eh
Potential Energy -2770.10629608 Eh
Kinetic Energy 1383.08403592 Eh
Virial Ratio 2.00284742
Dispersion correction -0.013694039 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.94577 12.30830 0.36253
y 1.30306 -0.84378 0.45928
z -3.96159 4.51641 0.55482
μ [Debye] 2.04957

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1387.02226017 Eh
Final Single Point Energy -1387.03595421
CPCM Dielectric -0.04960233 Eh
Nuclear Repulsion 1208.61342793 Eh
Dispersion correction -0.013694039 Eh

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