GENERAL INFO

Title: Tartar-emetic_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351595
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C4H6O6
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
O1 C7 1.401240
O1 H13 0.965094
O2 C8 1.401943
O2 H14 0.965480
O3 C9 1.319580
O3 H15 0.970976
O4 H16 0.970884
O4 C10 1.321291
O5 C9 1.207292
O6 C10 1.205796
C7 H11 1.093887
C7 C9 1.521766
C7 C8 1.539070
C8 H12 1.093200
C8 C10 1.517565

Solvation input

CPCM Dielectric -0.05143553Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -607.52974210 Eh
Nuclear Repulsion 578.06271318 Eh
Electronic Energy -1185.59245528 Eh
One Electron Energy -1980.47489967 Eh
Two Electron Energy 794.88244439 Eh
Potential Energy -1212.69224556 Eh
Kinetic Energy 605.16250346 Eh
Virial Ratio 2.00391174
Dispersion correction -0.005919430 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.19231 -0.02058 -0.21288
y 0.02948 0.11695 0.14643
z 0.86927 -0.02363 0.84563
μ [Debye] 2.24752

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -607.5297421 Eh
Final Single Point Energy -607.53566153
CPCM Dielectric -0.05143553 Eh
Nuclear Repulsion 578.06271318 Eh
Dispersion correction -0.005919430 Eh

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