GENERAL INFO

Title: Cartap-hydrochloride_CONF53_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343275
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 1.801819
S1 C13 1.791895
S2 C14 1.790304
S2 C10 1.808148
O3 C13 1.203391
O4 C14 1.204308
N5 C11 1.438874
N5 C12 1.440496
N5 C8 1.441823
N6 C13 1.353152
N6 H26 1.003800
N6 H27 1.005165
N7 H29 1.004869
N7 H28 1.003540
N7 C14 1.350693
C8 C9 1.535548
C8 H15 1.091763
C8 C10 1.533586
C9 H16 1.091259
C9 H17 1.091632
C10 H18 1.091736
C10 H19 1.090303
C11 H22 1.101125
C11 H20 1.089502
C11 H21 1.091315
C12 H24 1.098072
C12 H23 1.090309
C12 H25 1.093119

Total SCF energy

Value Units
Total Energy -1386.99139310 Eh
Nuclear Repulsion 1203.63067686 Eh
Electronic Energy -2590.62206996 Eh
One Electron Energy -4298.29190506 Eh
Two Electron Energy 1707.66983510 Eh
Potential Energy -2770.15748460 Eh
Kinetic Energy 1383.16609150 Eh
Virial Ratio 2.00276561
Dispersion correction -0.014286160 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.32099 6.84612 -0.47487
y 2.46966 -1.44069 1.02897
z -2.02614 1.15972 -0.86642
μ [Debye] 3.62593

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1386.9913931 Eh
Final Single Point Energy -1387.00567926
Nuclear Repulsion 1203.63067686 Eh
Dispersion correction -0.014286160 Eh

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