GENERAL INFO

Title: Tartar-emetic_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351597
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 1.395359
O1 H13 0.965701
O2 C8 1.397737
O2 H14 0.966453
O3 C9 1.318252
O3 H15 0.970830
O4 H16 0.970574
O4 C10 1.317124
O5 C9 1.205254
O6 C10 1.205139
C7 H11 1.093301
C7 C9 1.523117
C7 C8 1.538267
C8 H12 1.095568
C8 C10 1.516696

Solvation input

CPCM Dielectric -0.03807752Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -607.52603751 Eh
Nuclear Repulsion 579.61824471 Eh
Electronic Energy -1187.14428223 Eh
One Electron Energy -1983.61205102 Eh
Two Electron Energy 796.46776880 Eh
Potential Energy -1212.73227880 Eh
Kinetic Energy 605.20624128 Eh
Virial Ratio 2.00383307
Dispersion correction -0.005854024 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.21365 0.00038 0.21403
y 0.07581 0.16170 0.23750
z 0.60618 -0.04816 0.55802
μ [Debye] 1.63467

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -607.52603751 Eh
Final Single Point Energy -607.53189154
CPCM Dielectric -0.03807752 Eh
Nuclear Repulsion 579.61824471 Eh
Dispersion correction -0.005854024 Eh

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