GENERAL INFO

Title: chinomethionat_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400383
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 1.773288
S1 C10 1.749020
S2 C15 1.773209
S2 C12 1.749079
O3 C15 1.192699
N4 C6 1.355199
N4 C10 1.289492
N5 C12 1.290091
N5 C7 1.353745
C6 C7 1.417838
C6 C9 1.404456
C7 C11 1.406007
C8 C13 1.415323
C8 C9 1.374782
C8 C14 1.498775
C9 H16 1.083628
C10 C12 1.424162
C11 H17 1.082320
C11 C13 1.368818
C13 H18 1.082944
C14 H20 1.091202
C14 H19 1.090835
C14 H21 1.088860

Solvation input

CPCM Dielectric -0.01196012Eh

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 -1365.87708100 Eh
Nuclear Repulsion 1122.58347369 Eh
Electronic Energy -2488.46055468 Eh
One Electron Energy -4102.25857414 Eh
Two Electron Energy 1613.79801946 Eh
Potential Energy -2728.15603327 Eh
Kinetic Energy 1362.27895227 Eh
Virial Ratio 2.00264126
Dispersion correction -0.007444193 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.09880 22.46579 -2.63301
y -1.22136 1.28072 0.05935
z 0.01072 -0.00663 0.00409
μ [Debye] 6.69430

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1365.877081 Eh
Final Single Point Energy -1365.88452519
CPCM Dielectric -0.01196012 Eh
Nuclear Repulsion 1122.58347369 Eh
Dispersion correction -0.007444193 Eh

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