GENERAL INFO

Title: Tartar-emetic_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351598
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 1.395741
O1 H13 0.964945
O2 C8 1.395736
O2 H14 0.964940
O3 C9 1.322011
O3 H15 0.970392
O4 H16 0.970394
O4 C10 1.322006
O5 C9 1.203041
O6 C10 1.203043
C7 C8 1.542446
C7 H11 1.093860
C7 C9 1.520036
C8 H12 1.093859
C8 C10 1.520035

Solvation input

CPCM Dielectric -0.04152501Eh

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 -607.52663508 Eh
Nuclear Repulsion 579.24214478 Eh
Electronic Energy -1186.76877985 Eh
One Electron Energy -1982.80626658 Eh
Two Electron Energy 796.03748672 Eh
Potential Energy -1212.72710855 Eh
Kinetic Energy 605.20047347 Eh
Virial Ratio 2.00384362
Dispersion correction -0.005959636 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00073 -0.00005 0.00068
y -0.00022 0.00003 -0.00019
z -1.28354 0.03897 -1.24457
μ [Debye] 3.16344

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -607.52663508 Eh
Final Single Point Energy -607.53259471
CPCM Dielectric -0.04152501 Eh
Nuclear Repulsion 579.24214478 Eh
Dispersion correction -0.005959636 Eh

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