GENERAL INFO

Title: Cartap-hydrochloride_CONF111_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343263
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 1.821582
S1 C13 1.790070
S2 C10 1.810861
S2 C14 1.794052
O3 C13 1.217648
O4 C14 1.213573
N5 C8 1.463456
N5 C11 1.450493
N5 C12 1.453714
N6 H26 1.032351
N6 H27 1.009663
N6 C13 1.331261
N7 C14 1.336381
N7 H28 1.007116
N7 H29 1.008606
C8 C10 1.537223
C8 C9 1.528554
C8 H15 1.092865
C9 H17 1.091179
C9 H16 1.090622
C10 H19 1.090680
C10 H18 1.090959
C11 H20 1.097994
C11 H22 1.090361
C11 H21 1.090838
C12 H23 1.090396
C12 H24 1.091019
C12 H25 1.096812

Solvation input

CPCM Dielectric -0.04214819Eh

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 -1387.02010331 Eh
Nuclear Repulsion 1192.88036304 Eh
Electronic Energy -2579.90046634 Eh
One Electron Energy -4275.67806689 Eh
Two Electron Energy 1695.77760055 Eh
Potential Energy -2770.10317551 Eh
Kinetic Energy 1383.08307221 Eh
Virial Ratio 2.00284656
Dispersion correction -0.014184521 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.01168 13.44094 -1.57074
y 2.78142 0.28963 3.07105
z 5.72562 -4.92372 0.80190
μ [Debye] 9.00156

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1387.02010331 Eh
Final Single Point Energy -1387.03428783
CPCM Dielectric -0.04214819 Eh
Nuclear Repulsion 1192.88036304 Eh
Dispersion correction -0.014184521 Eh

Report data Creative Commons License
This HTML file Creative Commons License