GENERAL INFO

Title: Cartap-hydrochloride_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343284
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 1.793525
S1 C9 1.809033
S2 C10 1.804562
S2 C14 1.787248
O3 C13 1.203513
O4 C14 1.205430
N5 C11 1.441062
N5 C12 1.442041
N5 C8 1.447181
N6 C13 1.353054
N6 H26 1.004462
N6 H27 1.006063
N7 C14 1.352883
N7 H29 1.004789
N7 H28 1.003676
C8 C10 1.525062
C8 C9 1.537498
C8 H15 1.091250
C9 H16 1.092619
C9 H17 1.090327
C10 H19 1.089481
C10 H18 1.091934
C11 H20 1.090653
C11 H22 1.091324
C11 H21 1.101025
C12 H23 1.089582
C12 H25 1.100470
C12 H24 1.091627

Total SCF energy

Value Units
Total Energy -1386.99294818 Eh
Nuclear Repulsion 1212.37140901 Eh
Electronic Energy -2599.36435720 Eh
One Electron Energy -4315.89808716 Eh
Two Electron Energy 1716.53372996 Eh
Potential Energy -2770.15411426 Eh
Kinetic Energy 1383.16116607 Eh
Virial Ratio 2.00277031
Dispersion correction -0.013830123 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.04550 11.55141 0.50590
y 2.44801 -1.77010 0.67792
z -5.04661 5.18513 0.13852
μ [Debye] 2.17869

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1386.99294818 Eh
Final Single Point Energy -1387.00677831
Nuclear Repulsion 1212.37140901 Eh
Dispersion correction -0.013830123 Eh

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