GENERAL INFO

Title: Cartap-hydrochloride_CONF131_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343247
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 1.805992
S1 C13 1.781666
S2 C10 1.808497
S2 C14 1.780433
O3 C13 1.219370
O4 C14 1.218920
N5 C12 1.445401
N5 C8 1.450042
N5 C11 1.448799
N6 C13 1.336491
N6 H27 1.008979
N6 H26 1.007122
N7 H29 1.008629
N7 H28 1.006734
N7 C14 1.336270
C8 C10 1.537478
C8 C9 1.532291
C8 H15 1.090393
C9 H17 1.091599
C9 H16 1.090035
C10 H19 1.090289
C10 H18 1.092524
C11 H22 1.095895
C11 H21 1.090239
C11 H20 1.093075
C12 H23 1.098985
C12 H24 1.090593
C12 H25 1.091882

Solvation input

CPCM Dielectric -0.05187077Eh

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 -1387.01854746 Eh
Nuclear Repulsion 1201.60819604 Eh
Electronic Energy -2588.62674350 Eh
One Electron Energy -4295.36793575 Eh
Two Electron Energy 1706.74119226 Eh
Potential Energy -2770.10280978 Eh
Kinetic Energy 1383.08426232 Eh
Virial Ratio 2.00284457
Dispersion correction -0.013798015 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.95636 7.60484 -1.35152
y 4.25775 -3.54246 0.71529
z -1.48491 0.86832 -0.61659
μ [Debye] 4.19083

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1387.01854746 Eh
Final Single Point Energy -1387.03234547
CPCM Dielectric -0.05187077 Eh
Nuclear Repulsion 1201.60819604 Eh
Dispersion correction -0.013798015 Eh

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