GENERAL INFO

Title: Cartap-hydrochloride_CONF98_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343266
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 1.796777
S1 C9 1.813397
S2 C14 1.789463
S2 C10 1.805462
O3 C13 1.202361
O4 C14 1.204503
N5 C8 1.451726
N5 C12 1.441761
N5 C11 1.442351
N6 H27 1.004593
N6 H26 1.003399
N6 C13 1.350634
N7 H29 1.005368
N7 H28 1.004250
N7 C14 1.352907
C8 H15 1.093250
C8 C9 1.537692
C8 C10 1.527765
C9 H16 1.090811
C9 H17 1.090085
C10 H19 1.090065
C10 H18 1.088486
C11 H21 1.101850
C11 H20 1.089838
C11 H22 1.091477
C12 H23 1.091423
C12 H25 1.090461
C12 H24 1.102006

Total SCF energy

Value Units
Total Energy -1386.99011115 Eh
Nuclear Repulsion 1221.05913610 Eh
Electronic Energy -2608.04924725 Eh
One Electron Energy -4333.03967776 Eh
Two Electron Energy 1724.99043052 Eh
Potential Energy -2770.15987993 Eh
Kinetic Energy 1383.16976878 Eh
Virial Ratio 2.00276202
Dispersion correction -0.013159862 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.97263 14.38079 0.40817
y 1.49254 -2.60404 -1.11150
z -1.42613 1.49253 0.06640
μ [Debye] 3.01441

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1386.99011115 Eh
Final Single Point Energy -1387.00327101
Nuclear Repulsion 1221.0591361 Eh
Dispersion correction -0.013159862 Eh

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