GENERAL INFO

Title: chinomethionat_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400382
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 1.770327
S1 C10 1.748539
S2 C15 1.770230
S2 C12 1.748598
O3 C15 1.195353
N4 C6 1.354160
N4 C10 1.291529
N5 C12 1.292076
N5 C7 1.352872
C6 C7 1.416495
C6 C9 1.407375
C7 C11 1.408697
C8 C13 1.418264
C8 C9 1.371820
C8 C14 1.495561
C9 H16 1.082739
C10 C12 1.420503
C11 H17 1.081828
C11 C13 1.365871
C13 H18 1.082922
C14 H20 1.091021
C14 H21 1.091044
C14 H19 1.088405

Solvation input

CPCM Dielectric -0.01425735Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1365.87688018 Eh
Nuclear Repulsion 1122.88857927 Eh
Electronic Energy -2488.76545945 Eh
One Electron Energy -4102.85448095 Eh
Two Electron Energy 1614.08902150 Eh
Potential Energy -2728.16085192 Eh
Kinetic Energy 1362.28397174 Eh
Virial Ratio 2.00263742
Dispersion correction -0.007444306 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.14011 22.30291 -2.83720
y -1.11369 1.23463 0.12094
z -0.00164 0.00176 0.00013
μ [Debye] 7.21814

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1365.87688018 Eh
Final Single Point Energy -1365.88432448
CPCM Dielectric -0.01425735 Eh
Nuclear Repulsion 1122.88857927 Eh
Dispersion correction -0.007444306 Eh

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