GENERAL INFO

Title: Cartap-hydrochloride_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343256
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 1.790930
S1 C9 1.811856
S2 C10 1.805624
S2 C14 1.783225
O3 C13 1.213892
O4 C14 1.215669
N5 C11 1.443028
N5 C8 1.448827
N5 C12 1.444709
N6 C13 1.337434
N6 H26 1.007018
N6 H27 1.008357
N7 H28 1.006943
N7 C14 1.339366
N7 H29 1.008255
C8 C9 1.538257
C8 H15 1.093154
C8 C10 1.527555
C9 H16 1.090739
C9 H17 1.091107
C10 H18 1.091159
C10 H19 1.089489
C11 H21 1.100564
C11 H20 1.092204
C11 H22 1.091362
C12 H25 1.090382
C12 H23 1.099906
C12 H24 1.092093

Solvation input

CPCM Dielectric -0.03825230Eh

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 -1387.01935054 Eh
Nuclear Repulsion 1197.19873381 Eh
Electronic Energy -2584.21808435 Eh
One Electron Energy -4286.21469162 Eh
Two Electron Energy 1701.99660726 Eh
Potential Energy -2770.10370905 Eh
Kinetic Energy 1383.08435851 Eh
Virial Ratio 2.00284508
Dispersion correction -0.013403150 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.66427 12.80119 0.13691
y 2.51742 -2.08426 0.43317
z -0.03162 -0.27947 -0.31109
μ [Debye] 1.39950

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1387.01935054 Eh
Final Single Point Energy -1387.03275369
CPCM Dielectric -0.0382523 Eh
Nuclear Repulsion 1197.19873381 Eh
Dispersion correction -0.013403150 Eh

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