GENERAL INFO

Title: Cartap-hydrochloride_CONF141_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343246
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 1.814244
S1 C13 1.790661
S2 C10 1.807612
S2 C14 1.785164
O3 C13 1.216340
O4 C14 1.218276
N5 C12 1.453451
N5 C11 1.455578
N5 C8 1.463038
N6 H27 1.008518
N6 H26 1.007148
N6 C13 1.335360
N7 C14 1.335677
N7 H28 1.007021
N7 H29 1.008323
C8 H15 1.103278
C8 C9 1.524641
C8 C10 1.530581
C9 H16 1.088092
C9 H17 1.090404
C10 H18 1.087231
C10 H19 1.092148
C11 H21 1.087902
C11 H22 1.089740
C11 H20 1.099371
C12 H24 1.099243
C12 H25 1.089802
C12 H23 1.089330

Solvation input

CPCM Dielectric -0.04595504Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1387.01956793 Eh
Nuclear Repulsion 1207.08181628 Eh
Electronic Energy -2594.10138421 Eh
One Electron Energy -4306.05719950 Eh
Two Electron Energy 1711.95581528 Eh
Potential Energy -2770.10733664 Eh
Kinetic Energy 1383.08776871 Eh
Virial Ratio 2.00284277
Dispersion correction -0.013109080 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.78781 13.25806 0.47025
y 3.95691 -4.67339 -0.71647
z 0.87143 -0.84123 0.03020
μ [Debye] 2.17970

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1387.01956793 Eh
Final Single Point Energy -1387.03267701
CPCM Dielectric -0.04595504 Eh
Nuclear Repulsion 1207.08181628 Eh
Dispersion correction -0.013109080 Eh

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