GENERAL INFO

Title: Cartap-hydrochloride_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343240
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 1.781823
S1 C9 1.806157
S2 C14 1.787626
S2 C10 1.811282
O3 C13 1.219105
O4 C14 1.217963
N5 C8 1.452789
N5 C11 1.448357
N5 C12 1.447440
N6 C13 1.336576
N6 H27 1.008971
N6 H26 1.007190
N7 C14 1.335361
N7 H28 1.007390
N7 H29 1.008818
C8 C10 1.539275
C8 H15 1.093355
C8 C9 1.526527
C9 H17 1.090700
C9 H16 1.089293
C10 H19 1.090275
C10 H18 1.090466
C11 H22 1.090283
C11 H20 1.091393
C11 H21 1.098824
C12 H24 1.099008
C12 H23 1.090915
C12 H25 1.091748

Solvation input

CPCM Dielectric -0.04752624Eh

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 -1387.02008506 Eh
Nuclear Repulsion 1197.27531498 Eh
Electronic Energy -2584.29540004 Eh
One Electron Energy -4286.52218655 Eh
Two Electron Energy 1702.22678650 Eh
Potential Energy -2770.09531373 Eh
Kinetic Energy 1383.07522866 Eh
Virial Ratio 2.00285224
Dispersion correction -0.013331800 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.96130 12.82315 -0.13815
y 1.98010 -2.26112 -0.28102
z 0.48141 -1.02592 -0.54451
μ [Debye] 1.59657

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1387.02008506 Eh
Final Single Point Energy -1387.03341686
CPCM Dielectric -0.04752624 Eh
Nuclear Repulsion 1197.27531498 Eh
Dispersion correction -0.013331800 Eh

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