GENERAL INFO

Title: Cartap-hydrochloride_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343291
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 1.792889
S1 C9 1.811813
S2 C10 1.807964
S2 C14 1.792289
O3 C13 1.204441
O4 C14 1.204093
N5 C11 1.440857
N5 C8 1.449894
N5 C12 1.443669
N6 H27 1.005909
N6 H26 1.005157
N6 C13 1.353619
N7 H29 1.005790
N7 H28 1.005037
N7 C14 1.353469
C8 C10 1.529184
C8 H15 1.096971
C8 C9 1.536629
C9 H16 1.090447
C9 H17 1.091380
C10 H19 1.091184
C10 H18 1.089493
C11 H20 1.091473
C11 H22 1.091284
C11 H21 1.101342
C12 H24 1.100496
C12 H23 1.088986
C12 H25 1.092120

Total SCF energy

Value Units
Total Energy -1386.99083941 Eh
Nuclear Repulsion 1248.87787999 Eh
Electronic Energy -2635.86871940 Eh
One Electron Energy -4388.60915234 Eh
Two Electron Energy 1752.74043294 Eh
Potential Energy -2770.15655307 Eh
Kinetic Energy 1383.16571366 Eh
Virial Ratio 2.00276549
Dispersion correction -0.014951124 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.73045 14.90445 0.17400
y -0.76628 0.56254 -0.20374
z 0.50480 -0.55794 -0.05314
μ [Debye] 0.69430

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1386.99083941 Eh
Final Single Point Energy -1387.00579053
Nuclear Repulsion 1248.87787999 Eh
Dispersion correction -0.014951124 Eh

Report data Creative Commons License
This HTML file Creative Commons License