GENERAL INFO

Title: Tartar-emetic_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351596
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 1.400748
O1 H13 0.965401
O2 C8 1.400748
O2 H14 0.965398
O3 C9 1.323013
O3 H15 0.970694
O4 H16 0.970696
O4 C10 1.323011
O5 C9 1.205013
O6 C10 1.205012
C7 C8 1.540082
C7 H11 1.093480
C7 C9 1.520170
C8 H12 1.093482
C8 C10 1.520168

Solvation input

CPCM Dielectric -0.05272462Eh

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 -607.53057826 Eh
Nuclear Repulsion 578.22034520 Eh
Electronic Energy -1185.75092346 Eh
One Electron Energy -1980.75486689 Eh
Two Electron Energy 795.00394343 Eh
Potential Energy -1212.68856654 Eh
Kinetic Energy 605.15798827 Eh
Virial Ratio 2.00392061
Dispersion correction -0.005993063 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00022 0.00002 0.00024
y 0.00014 0.00003 0.00017
z -1.22242 -0.04534 -1.26776
μ [Debye] 3.22239

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -607.53057826 Eh
Final Single Point Energy -607.53657133
CPCM Dielectric -0.05272462 Eh
Nuclear Repulsion 578.2203452 Eh
Dispersion correction -0.005993063 Eh

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