GENERAL INFO

Title: Cartap-hydrochloride_CONF92_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343250
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 1.788873
S1 C9 1.819685
S2 C10 1.808803
S2 C14 1.791606
O3 C13 1.217312
O4 C14 1.213932
N5 C12 1.453194
N5 C11 1.451091
N5 C8 1.462840
N6 H26 1.031640
N6 H27 1.009710
N6 C13 1.331885
N7 C14 1.336634
N7 H29 1.008570
N7 H28 1.007186
C8 C10 1.536201
C8 H15 1.091651
C8 C9 1.528969
C9 H16 1.092309
C9 H17 1.091640
C10 H18 1.089918
C10 H19 1.092305
C11 H21 1.090774
C11 H22 1.090061
C11 H20 1.097346
C12 H24 1.090292
C12 H25 1.091019
C12 H23 1.096816

Solvation input

CPCM Dielectric -0.04183933Eh

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 -1387.02122481 Eh
Nuclear Repulsion 1199.23458781 Eh
Electronic Energy -2586.25581262 Eh
One Electron Energy -4288.55391537 Eh
Two Electron Energy 1702.29810275 Eh
Potential Energy -2770.11747242 Eh
Kinetic Energy 1383.09624761 Eh
Virial Ratio 2.00283782
Dispersion correction -0.014486059 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.83265 13.72204 -1.11061
y 4.76517 -2.06600 2.69917
z 0.80955 0.82298 1.63254
μ [Debye] 8.50045

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1387.02122481 Eh
Final Single Point Energy -1387.03571087
CPCM Dielectric -0.04183933 Eh
Nuclear Repulsion 1199.23458781 Eh
Dispersion correction -0.014486059 Eh

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