GENERAL INFO

Title: Cartap-hydrochloride_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343254
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 1.790350
S1 C9 1.810852
S2 C10 1.807190
S2 C14 1.787589
O3 C13 1.214239
O4 C14 1.215033
N5 C12 1.446070
N5 C8 1.451005
N5 C11 1.444939
N6 H26 1.007378
N6 C13 1.338176
N6 H27 1.008668
N7 H29 1.008325
N7 H28 1.007421
N7 C14 1.338890
C8 C10 1.524857
C8 C9 1.537692
C8 H15 1.091478
C9 H16 1.092630
C9 H17 1.090340
C10 H19 1.089393
C10 H18 1.091581
C11 H20 1.091259
C11 H22 1.100500
C11 H21 1.092509
C12 H24 1.090541
C12 H23 1.092052
C12 H25 1.099856

Solvation input

CPCM Dielectric -0.03876039Eh

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 -1387.02108810 Eh
Nuclear Repulsion 1215.75036901 Eh
Electronic Energy -2602.77145711 Eh
One Electron Energy -4323.62043908 Eh
Two Electron Energy 1720.84898196 Eh
Potential Energy -2770.10102341 Eh
Kinetic Energy 1383.07993531 Eh
Virial Ratio 2.00284955
Dispersion correction -0.013996306 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.87515 12.47554 0.60039
y 2.14484 -1.35498 0.78986
z -3.61272 4.15197 0.53925
μ [Debye] 2.87024

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1387.0210881 Eh
Final Single Point Energy -1387.03508441
CPCM Dielectric -0.03876039 Eh
Nuclear Repulsion 1215.75036901 Eh
Dispersion correction -0.013996306 Eh

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