GENERAL INFO

Title: Cartap-hydrochloride_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343283
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 1.793225
S1 C9 1.808821
S2 C10 1.805385
S2 C14 1.788021
O3 C13 1.203466
O4 C14 1.205341
N5 C12 1.441246
N5 C8 1.447004
N5 C11 1.442311
N6 H26 1.004483
N6 C13 1.352824
N6 H27 1.005878
N7 H29 1.004664
N7 H28 1.003688
N7 C14 1.352858
C8 C10 1.524912
C8 C9 1.537370
C8 H15 1.091550
C9 H16 1.092681
C9 H17 1.090308
C10 H19 1.089646
C10 H18 1.091825
C11 H21 1.089445
C11 H20 1.100370
C11 H22 1.091688
C12 H25 1.090708
C12 H24 1.091352
C12 H23 1.101008

Total SCF energy

Value Units
Total Energy -1386.99307713 Eh
Nuclear Repulsion 1210.92563073 Eh
Electronic Energy -2597.91870786 Eh
One Electron Energy -4313.00255493 Eh
Two Electron Energy 1715.08384707 Eh
Potential Energy -2770.15399153 Eh
Kinetic Energy 1383.16091440 Eh
Virial Ratio 2.00277058
Dispersion correction -0.013767098 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.47431 11.99859 0.52427
y 2.41145 -1.74762 0.66382
z -3.92621 4.03861 0.11241
μ [Debye] 2.16897

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1386.99307713 Eh
Final Single Point Energy -1387.00684423
Nuclear Repulsion 1210.92563073 Eh
Dispersion correction -0.013767098 Eh

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