GENERAL INFO

Title: Cartap-hydrochloride_CONF51_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343276
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 1.802006
S1 C13 1.791937
S2 C10 1.808104
S2 C14 1.790603
O3 C13 1.203228
O4 C14 1.204550
N5 C12 1.439001
N5 C11 1.440659
N5 C8 1.441893
N6 C13 1.352707
N6 H26 1.003607
N6 H27 1.005206
N7 H28 1.003559
N7 H29 1.004762
N7 C14 1.350344
C8 C10 1.533421
C8 C9 1.535259
C8 H15 1.091704
C9 H17 1.091602
C9 H16 1.091231
C10 H19 1.090251
C10 H18 1.091823
C11 H22 1.097869
C11 H21 1.090264
C11 H20 1.093003
C12 H23 1.101073
C12 H24 1.089382
C12 H25 1.091171

Total SCF energy

Value Units
Total Energy -1386.99136919 Eh
Nuclear Repulsion 1204.64240443 Eh
Electronic Energy -2591.63377362 Eh
One Electron Energy -4300.31911886 Eh
Two Electron Energy 1708.68534523 Eh
Potential Energy -2770.15916036 Eh
Kinetic Energy 1383.16779117 Eh
Virial Ratio 2.00276436
Dispersion correction -0.014348322 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.84536 7.13508 -0.71028
y 2.02585 -0.98405 1.04180
z -0.15454 -0.59464 -0.74917
μ [Debye] 3.72797

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1386.99136919 Eh
Final Single Point Energy -1387.00571751
Nuclear Repulsion 1204.64240443 Eh
Dispersion correction -0.014348322 Eh

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