GENERAL INFO

Title: chinomethionat_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400384
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H6N2OS2
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 C15 1.773259
S1 C10 1.748876
S2 C15 1.773241
S2 C12 1.748948
O3 C15 1.192752
N4 C10 1.290679
N4 C6 1.353474
N5 C7 1.352279
N5 C12 1.291209
C6 C7 1.416741
C6 C9 1.407619
C7 C11 1.408801
C8 C13 1.418542
C8 C9 1.371983
C8 C14 1.496084
C9 H16 1.083203
C10 C12 1.422308
C11 H17 1.082343
C11 C13 1.366097
C13 H18 1.083358
C14 H20 1.091503
C14 H21 1.091507
C14 H19 1.088814

Solvation input

CPCM Dielectric -0.01203143Eh

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 -1365.87805110 Eh
Nuclear Repulsion 1122.64168337 Eh
Electronic Energy -2488.51973447 Eh
One Electron Energy -4102.37384826 Eh
Two Electron Energy 1613.85411380 Eh
Potential Energy -2728.15852749 Eh
Kinetic Energy 1362.28047640 Eh
Virial Ratio 2.00264085
Dispersion correction -0.007446348 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.13991 22.46866 -2.67125
y -1.11667 1.22541 0.10874
z -0.00091 0.00053 -0.00038
μ [Debye] 6.79539

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1365.8780511 Eh
Final Single Point Energy -1365.88549745
CPCM Dielectric -0.01203143 Eh
Nuclear Repulsion 1122.64168337 Eh
Dispersion correction -0.007446348 Eh

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