GENERAL INFO

Title: Cartap-hydrochloride_CONF32_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343279
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 1.788273
S1 C9 1.805556
S2 C14 1.793182
S2 C10 1.808640
O3 C13 1.205074
O4 C14 1.204182
N5 C8 1.447938
N5 C12 1.439074
N5 C11 1.441920
N6 C13 1.352163
N6 H27 1.004435
N6 H26 1.003380
N7 C14 1.351144
N7 H28 1.004161
N7 H29 1.005207
C8 C10 1.538212
C8 H15 1.093951
C8 C9 1.525360
C9 H17 1.090472
C9 H16 1.088622
C10 H19 1.091259
C10 H18 1.091369
C11 H21 1.100642
C11 H20 1.091418
C11 H22 1.090043
C12 H24 1.091568
C12 H25 1.090512
C12 H23 1.102102

Total SCF energy

Value Units
Total Energy -1386.99208646 Eh
Nuclear Repulsion 1198.57526987 Eh
Electronic Energy -2585.56735633 Eh
One Electron Energy -4288.20570524 Eh
Two Electron Energy 1702.63834891 Eh
Potential Energy -2770.14970787 Eh
Kinetic Energy 1383.15762141 Eh
Virial Ratio 2.00277225
Dispersion correction -0.013320865 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.81867 12.92220 0.10353
y 1.25210 -1.84457 -0.59248
z 0.48004 -0.93042 -0.45038
μ [Debye] 1.90988

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1386.99208646 Eh
Final Single Point Energy -1387.00540733
Nuclear Repulsion 1198.57526987 Eh
Dispersion correction -0.013320865 Eh

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