GENERAL INFO

Title: Cartap-hydrochloride_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343252
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 1.789802
S1 C9 1.810280
S2 C14 1.787157
S2 C10 1.807099
O3 C13 1.213970
O4 C14 1.213635
N5 C11 1.445546
N5 C12 1.447475
N5 C8 1.450227
N6 H26 1.007023
N6 H27 1.008377
N6 C13 1.337321
N7 H29 1.008167
N7 H28 1.006048
N7 C14 1.338362
C8 H15 1.093078
C8 C9 1.538392
C8 C10 1.527432
C9 H17 1.090302
C9 H16 1.092313
C10 H18 1.090849
C10 H19 1.091175
C11 H21 1.090763
C11 H22 1.091900
C11 H20 1.100326
C12 H25 1.091824
C12 H23 1.088776
C12 H24 1.099695

Solvation input

CPCM Dielectric -0.03778522Eh

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 -1387.02089073 Eh
Nuclear Repulsion 1190.48460946 Eh
Electronic Energy -2577.50550019 Eh
One Electron Energy -4272.67543277 Eh
Two Electron Energy 1695.16993258 Eh
Potential Energy -2770.10832060 Eh
Kinetic Energy 1383.08742987 Eh
Virial Ratio 2.00284397
Dispersion correction -0.013679289 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.24448 11.30429 1.05982
y 2.08036 -2.62080 -0.54044
z -0.48257 -0.29274 -0.77531
μ [Debye] 3.60934

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1387.02089073 Eh
Final Single Point Energy -1387.03457002
CPCM Dielectric -0.03778522 Eh
Nuclear Repulsion 1190.48460946 Eh
Dispersion correction -0.013679289 Eh

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