GENERAL INFO

Title: Cartap-hydrochloride_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343271
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 C9 1.805600
S1 C13 1.787297
S2 C14 1.796345
S2 C10 1.810141
O3 C13 1.206826
O4 C14 1.202785
N5 C8 1.448217
N5 C12 1.441555
N5 C11 1.442323
N6 C13 1.351755
N6 H27 1.004647
N6 H26 1.003699
N7 C14 1.354603
N7 H29 1.006811
N7 H28 1.005611
C8 C9 1.524960
C8 C10 1.537739
C8 H15 1.090778
C9 H16 1.089003
C9 H17 1.091618
C10 H19 1.092729
C10 H18 1.090310
C11 H20 1.089494
C11 H21 1.100428
C11 H22 1.091644
C12 H23 1.090744
C12 H24 1.091405
C12 H25 1.100898

Total SCF energy

Value Units
Total Energy -1386.99302754 Eh
Nuclear Repulsion 1224.03498618 Eh
Electronic Energy -2611.02801373 Eh
One Electron Energy -4339.15330244 Eh
Two Electron Energy 1728.12528872 Eh
Potential Energy -2770.15425880 Eh
Kinetic Energy 1383.16123126 Eh
Virial Ratio 2.00277032
Dispersion correction -0.014404322 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.52028 12.71160 0.19132
y 1.65541 -2.81137 -1.15596
z -2.45615 2.30322 -0.15294
μ [Debye] 3.00344

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1386.99302754 Eh
Final Single Point Energy -1387.00743187
Nuclear Repulsion 1224.03498618 Eh
Dispersion correction -0.014404322 Eh

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