GENERAL INFO

Title: Cartap-hydrochloride_CONF95_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343267
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 1.796585
S1 C9 1.813087
S2 C14 1.789247
S2 C10 1.805230
O3 C13 1.202407
O4 C14 1.204370
N5 C8 1.451899
N5 C12 1.441660
N5 C11 1.442293
N6 H27 1.004491
N6 H26 1.003249
N6 C13 1.350656
N7 H29 1.005034
N7 H28 1.004135
N7 C14 1.352914
C8 H15 1.093173
C8 C9 1.537656
C8 C10 1.527922
C9 H16 1.090858
C9 H17 1.090066
C10 H19 1.090083
C10 H18 1.088468
C11 H22 1.101795
C11 H21 1.089792
C11 H20 1.091430
C12 H23 1.091341
C12 H25 1.090436
C12 H24 1.101918

Total SCF energy

Value Units
Total Energy -1386.99002443 Eh
Nuclear Repulsion 1223.00195829 Eh
Electronic Energy -2609.99198272 Eh
One Electron Energy -4336.90933953 Eh
Two Electron Energy 1726.91735681 Eh
Potential Energy -2770.16532570 Eh
Kinetic Energy 1383.17530126 Eh
Virial Ratio 2.00275795
Dispersion correction -0.013229764 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.00297 14.39621 0.39323
y 1.51410 -2.63535 -1.12125
z -1.57755 1.64154 0.06399
μ [Debye] 3.02457

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1386.99002443 Eh
Final Single Point Energy -1387.0032542
Nuclear Repulsion 1223.00195829 Eh
Dispersion correction -0.013229764 Eh

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