GENERAL INFO

Title: Cartap-hydrochloride_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343253
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 1.807962
S1 C13 1.786713
S2 C14 1.789984
S2 C10 1.810975
O3 C13 1.215245
O4 C14 1.214205
N5 C8 1.452355
N5 C12 1.446775
N5 C11 1.445500
N6 C13 1.339341
N6 H27 1.008432
N6 H26 1.006719
N7 H28 1.007081
N7 C14 1.338031
N7 H29 1.008594
C8 C9 1.525301
C8 C10 1.538516
C8 H15 1.090347
C9 H16 1.089350
C9 H17 1.091633
C10 H19 1.092358
C10 H18 1.090764
C11 H22 1.091853
C11 H21 1.100096
C11 H20 1.090656
C12 H23 1.090590
C12 H24 1.091649
C12 H25 1.099476

Solvation input

CPCM Dielectric -0.03840736Eh

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 -1387.02080526 Eh
Nuclear Repulsion 1220.93371751 Eh
Electronic Energy -2607.95452278 Eh
One Electron Energy -4333.99688522 Eh
Two Electron Energy 1726.04236244 Eh
Potential Energy -2770.10327391 Eh
Kinetic Energy 1383.08246865 Eh
Virial Ratio 2.00284751
Dispersion correction -0.014211118 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.39009 12.70507 0.31499
y 2.37974 -3.49467 -1.11493
z -2.27879 2.54095 0.26217
μ [Debye] 3.01931

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1387.02080526 Eh
Final Single Point Energy -1387.03501638
CPCM Dielectric -0.03840736 Eh
Nuclear Repulsion 1220.93371751 Eh
Dispersion correction -0.014211118 Eh

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