GENERAL INFO

Title: Cartap-hydrochloride_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343269
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 1.791146
S1 C9 1.803479
S2 C10 1.810363
S2 C14 1.792787
O3 C13 1.203285
O4 C14 1.203974
N5 C11 1.443155
N5 C12 1.444929
N5 C8 1.447050
N6 C13 1.353220
N6 H26 1.003719
N6 H27 1.005411
N7 C14 1.349833
N7 H29 1.004891
N7 H28 1.003568
C8 C10 1.537774
C8 C9 1.527590
C8 H15 1.092443
C9 H17 1.091305
C9 H16 1.090793
C10 H19 1.092158
C10 H18 1.090194
C11 H21 1.100207
C11 H20 1.089840
C11 H22 1.091483
C12 H24 1.088080
C12 H25 1.090826
C12 H23 1.101006

Total SCF energy

Value Units
Total Energy -1386.99352206 Eh
Nuclear Repulsion 1197.05243058 Eh
Electronic Energy -2584.04595264 Eh
One Electron Energy -4285.12018981 Eh
Two Electron Energy 1701.07423717 Eh
Potential Energy -2770.15164402 Eh
Kinetic Energy 1383.15812195 Eh
Virial Ratio 2.00277293
Dispersion correction -0.013939849 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.71109 11.12951 0.41842
y 1.29321 -0.66674 0.62646
z 1.44215 -2.04499 -0.60284
μ [Debye] 2.45248

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1386.99352206 Eh
Final Single Point Energy -1387.00746191
Nuclear Repulsion 1197.05243058 Eh
Dispersion correction -0.013939849 Eh

Report data Creative Commons License
This HTML file Creative Commons License