GENERAL INFO

Title: Cartap-hydrochloride_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343260
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 1.789846
S1 C9 1.810033
S2 C10 1.806915
S2 C14 1.787641
O3 C13 1.213887
O4 C14 1.214698
N5 C12 1.446126
N5 C8 1.450844
N5 C11 1.445020
N6 H26 1.006930
N6 C13 1.337703
N6 H27 1.008677
N7 H29 1.008292
N7 H28 1.006839
N7 C14 1.338948
C8 C10 1.524981
C8 C9 1.537790
C8 H15 1.091694
C9 H16 1.092733
C9 H17 1.090164
C10 H19 1.089368
C10 H18 1.091688
C11 H21 1.090925
C11 H20 1.100093
C11 H22 1.091818
C12 H25 1.090365
C12 H24 1.091800
C12 H23 1.099554

Solvation input

CPCM Dielectric -0.03909616Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1387.02112573 Eh
Nuclear Repulsion 1213.80118299 Eh
Electronic Energy -2600.82230873 Eh
One Electron Energy -4319.70952571 Eh
Two Electron Energy 1718.88721699 Eh
Potential Energy -2770.11043977 Eh
Kinetic Energy 1383.08931404 Eh
Virial Ratio 2.00284277
Dispersion correction -0.013909977 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.83217 12.34363 0.51146
y 2.09529 -1.40663 0.68866
z -3.82545 4.30638 0.48093
μ [Debye] 2.49969

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1387.02112573 Eh
Final Single Point Energy -1387.03503571
CPCM Dielectric -0.03909616 Eh
Nuclear Repulsion 1213.80118299 Eh
Dispersion correction -0.013909977 Eh

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