GENERAL INFO

Title: Cartap-hydrochloride_CONF57_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343237
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 1.785301
S1 C9 1.808271
S2 C14 1.788098
S2 C10 1.813109
O3 C13 1.217864
O4 C14 1.219087
N5 C11 1.451620
N5 C8 1.460214
N5 C12 1.449915
N6 C13 1.334678
N6 H26 1.007282
N6 H27 1.008897
N7 H29 1.008560
N7 H28 1.007070
N7 C14 1.336057
C8 C9 1.528469
C8 H15 1.091394
C8 C10 1.537922
C9 H16 1.091823
C9 H17 1.088821
C10 H18 1.089996
C10 H19 1.090823
C11 H21 1.098314
C11 H20 1.090714
C11 H22 1.089367
C12 H23 1.098937
C12 H25 1.090453
C12 H24 1.090786

Solvation input

CPCM Dielectric -0.04843847Eh

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 -1387.01942150 Eh
Nuclear Repulsion 1217.91217456 Eh
Electronic Energy -2604.93159606 Eh
One Electron Energy -4327.42377075 Eh
Two Electron Energy 1722.49217468 Eh
Potential Energy -2770.11547413 Eh
Kinetic Energy 1383.09605263 Eh
Virial Ratio 2.00283666
Dispersion correction -0.013384128 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.97521 13.84624 1.87103
y 6.45565 -7.27118 -0.81553
z -1.58653 2.78503 1.19850
μ [Debye] 6.01619

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1387.0194215 Eh
Final Single Point Energy -1387.03280563
CPCM Dielectric -0.04843847 Eh
Nuclear Repulsion 1217.91217456 Eh
Dispersion correction -0.013384128 Eh

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