GENERAL INFO

Title: Cartap-hydrochloride_CONF39_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343255
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 1.809098
S1 C13 1.788030
S2 C14 1.791391
S2 C10 1.811222
O3 C13 1.214847
O4 C14 1.213843
N5 C8 1.452246
N5 C12 1.444483
N5 C11 1.447046
N6 H26 1.006911
N6 H27 1.008392
N6 C13 1.338730
N7 C14 1.337364
N7 H28 1.007137
N7 H29 1.008467
C8 C10 1.538039
C8 H15 1.094245
C8 C9 1.524898
C9 H17 1.090492
C9 H16 1.088699
C10 H19 1.090755
C10 H18 1.091151
C11 H20 1.099649
C11 H22 1.091940
C11 H21 1.090277
C12 H24 1.091916
C12 H25 1.091144
C12 H23 1.100577

Solvation input

CPCM Dielectric -0.03882363Eh

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 -1387.02071907 Eh
Nuclear Repulsion 1197.89298405 Eh
Electronic Energy -2584.91370312 Eh
One Electron Energy -4287.57697546 Eh
Two Electron Energy 1702.66327234 Eh
Potential Energy -2770.09858853 Eh
Kinetic Energy 1383.07786946 Eh
Virial Ratio 2.00285078
Dispersion correction -0.013246648 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.25011 13.19903 -0.05108
y 1.77133 -2.43644 -0.66511
z 0.34563 -1.19716 -0.85153
μ [Debye] 2.74948

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1387.02071907 Eh
Final Single Point Energy -1387.03396572
CPCM Dielectric -0.03882363 Eh
Nuclear Repulsion 1197.89298405 Eh
Dispersion correction -0.013246648 Eh

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