GENERAL INFO

Title: Cartap-hydrochloride_CONF132_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343287
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 C9 1.809802
S1 C13 1.792358
S2 C10 1.807963
S2 C14 1.791456
O3 C13 1.204689
O4 C14 1.203675
N5 C11 1.437978
N5 C8 1.445819
N5 C12 1.441469
N6 H26 1.003277
N6 C13 1.352455
N6 H27 1.004558
N7 H29 1.004920
N7 H28 1.003475
N7 C14 1.350603
C8 C9 1.529277
C8 C10 1.533192
C8 H15 1.091251
C9 H17 1.092047
C9 H16 1.089874
C10 H19 1.090343
C10 H18 1.092297
C11 H22 1.100709
C11 H20 1.091406
C11 H21 1.091617
C12 H25 1.096963
C12 H24 1.089917
C12 H23 1.092876

Total SCF energy

Value Units
Total Energy -1386.99048160 Eh
Nuclear Repulsion 1181.37652547 Eh
Electronic Energy -2568.36700707 Eh
One Electron Energy -4253.70081048 Eh
Two Electron Energy 1685.33380342 Eh
Potential Energy -2770.15657015 Eh
Kinetic Energy 1383.16608855 Eh
Virial Ratio 2.00276496
Dispersion correction -0.012964005 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.44954 7.65749 -0.79205
y 3.60550 -2.72193 0.88358
z -2.53177 1.76691 -0.76486
μ [Debye] 3.58840

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1386.9904816 Eh
Final Single Point Energy -1387.0034456
Nuclear Repulsion 1181.37652547 Eh
Dispersion correction -0.012964005 Eh

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