GENERAL INFO

Title: Cartap-hydrochloride_CONF92_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343268
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 1.797728
S1 C9 1.817518
S2 C10 1.807739
S2 C14 1.795425
O3 C13 1.202845
O4 C14 1.204208
N5 C12 1.450728
N5 C11 1.451173
N5 C8 1.462777
N6 H26 1.023106
N6 H27 1.006825
N6 C13 1.347991
N7 C14 1.348011
N7 H29 1.005294
N7 H28 1.003870
C8 C10 1.537235
C8 H15 1.090868
C8 C9 1.529768
C9 H16 1.091731
C9 H17 1.091425
C10 H18 1.090060
C10 H19 1.092318
C11 H21 1.090685
C11 H22 1.088854
C11 H20 1.097165
C12 H24 1.090206
C12 H25 1.090874
C12 H23 1.097740

Total SCF energy

Value Units
Total Energy -1386.99243510 Eh
Nuclear Repulsion 1199.33129806 Eh
Electronic Energy -2586.32373315 Eh
One Electron Energy -4288.64301436 Eh
Two Electron Energy 1702.31928121 Eh
Potential Energy -2770.15098633 Eh
Kinetic Energy 1383.15855123 Eh
Virial Ratio 2.00277183
Dispersion correction -0.014451504 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.86374 14.14657 -0.71717
y 4.59043 -2.57125 2.01918
z 0.74579 0.20084 0.94663
μ [Debye] 5.95429

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1386.9924351 Eh
Final Single Point Energy -1387.0068866
Nuclear Repulsion 1199.33129806 Eh
Dispersion correction -0.014451504 Eh

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