GENERAL INFO

Title: Cartap-hydrochloride_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343285
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 1.793249
S1 C9 1.809009
S2 C10 1.805420
S2 C14 1.788051
O3 C13 1.203283
O4 C14 1.205535
N5 C12 1.441274
N5 C8 1.447321
N5 C11 1.442226
N6 H26 1.004727
N6 C13 1.353220
N6 H27 1.006039
N7 H29 1.004649
N7 H28 1.003540
N7 C14 1.352506
C8 C10 1.524657
C8 C9 1.537183
C8 H15 1.091336
C9 H16 1.092729
C9 H17 1.090295
C10 H19 1.089447
C10 H18 1.091780
C11 H21 1.089470
C11 H20 1.100337
C11 H22 1.091662
C12 H25 1.090726
C12 H24 1.091389
C12 H23 1.100932

Total SCF energy

Value Units
Total Energy -1386.99315541 Eh
Nuclear Repulsion 1213.74938732 Eh
Electronic Energy -2600.74254273 Eh
One Electron Energy -4318.64333841 Eh
Two Electron Energy 1717.90079568 Eh
Potential Energy -2770.15724855 Eh
Kinetic Energy 1383.16409314 Eh
Virial Ratio 2.00276834
Dispersion correction -0.013877348 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.57403 12.11602 0.54198
y 2.55669 -1.82005 0.73664
z -3.85228 3.97349 0.12121
μ [Debye] 2.34490

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1386.99315541 Eh
Final Single Point Energy -1387.00703276
Nuclear Repulsion 1213.74938732 Eh
Dispersion correction -0.013877348 Eh

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