GENERAL INFO

Title: Cartap-hydrochloride_CONF114_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343248
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 1.787008
S1 C9 1.809190
S2 C14 1.780498
S2 C10 1.812437
O3 C13 1.217804
O4 C14 1.220123
N5 C11 1.448472
N5 C12 1.449396
N5 C8 1.454293
N6 H26 1.006911
N6 H27 1.008248
N6 C13 1.334977
N7 C14 1.337648
N7 H28 1.006948
N7 H29 1.008385
C8 H15 1.093471
C8 C9 1.539377
C8 C10 1.524779
C9 H16 1.091783
C9 H17 1.089831
C10 H18 1.090250
C10 H19 1.089646
C11 H20 1.090939
C11 H22 1.090405
C11 H21 1.098260
C12 H24 1.098567
C12 H25 1.090826
C12 H23 1.089758

Solvation input

CPCM Dielectric -0.04789442Eh

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 -1387.02115752 Eh
Nuclear Repulsion 1176.17679694 Eh
Electronic Energy -2563.19795447 Eh
One Electron Energy -4243.90688904 Eh
Two Electron Energy 1680.70893458 Eh
Potential Energy -2770.10208849 Eh
Kinetic Energy 1383.08093097 Eh
Virial Ratio 2.00284888
Dispersion correction -0.012785774 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.43339 11.85378 0.42039
y 0.89856 -1.01661 -0.11805
z -1.26155 0.81259 -0.44896
μ [Debye] 1.59187

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1387.02115752 Eh
Final Single Point Energy -1387.0339433
CPCM Dielectric -0.04789442 Eh
Nuclear Repulsion 1176.17679694 Eh
Dispersion correction -0.012785774 Eh

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