GENERAL INFO

Title: Cartap-hydrochloride_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343261
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 1.807118
S1 C13 1.787129
S2 C14 1.789483
S2 C10 1.810967
O3 C13 1.215054
O4 C14 1.213694
N5 C8 1.451594
N5 C12 1.445930
N5 C11 1.444599
N6 C13 1.339065
N6 H27 1.008352
N6 H26 1.007155
N7 H28 1.006957
N7 C14 1.337644
N7 H29 1.008616
C8 C9 1.525132
C8 C10 1.537996
C8 H15 1.090951
C9 H16 1.089189
C9 H17 1.092034
C10 H19 1.092822
C10 H18 1.089922
C11 H20 1.090924
C11 H21 1.100302
C11 H22 1.091927
C12 H25 1.090565
C12 H23 1.091915
C12 H24 1.099771

Solvation input

CPCM Dielectric -0.03893580Eh

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 -1387.02099808 Eh
Nuclear Repulsion 1216.81123331 Eh
Electronic Energy -2603.83223139 Eh
One Electron Energy -4325.76705204 Eh
Two Electron Energy 1721.93482065 Eh
Potential Energy -2770.10800248 Eh
Kinetic Energy 1383.08700440 Eh
Virial Ratio 2.00284436
Dispersion correction -0.014028973 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.20899 12.50468 0.29569
y 2.65460 -3.61431 -0.95971
z -2.29926 2.55863 0.25937
μ [Debye] 2.63630

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1387.02099808 Eh
Final Single Point Energy -1387.03502706
CPCM Dielectric -0.0389358 Eh
Nuclear Repulsion 1216.81123331 Eh
Dispersion correction -0.014028973 Eh

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