GENERAL INFO

Title: /Catalytic_cycle/ZnMg CHO_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216000
Program: Orca 4.2.1 - RELEASE
Author: Welington de Lima, Lucas
Formula: C6H10O
Calculation type: Single point
Method: DFT ( BP86 )

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 C2 1.446421
O1 C3 1.439008
C2 C4 1.522100
C2 C3 1.483957
C2 H5 1.108062
C3 C6 1.515319
C3 H7 1.109059
C4 C8 1.540159
C4 H10 1.112574
C4 H9 1.110250
C6 C11 1.536830
C6 H12 1.113516
C6 H13 1.112074
C8 C11 1.535095
C8 H15 1.113529
C8 H14 1.110061
C11 H17 1.111508
C11 H16 1.109713

Solvation input

CPCM Dielectric -0.00344168Eh

Parameters:
Epsilon 3.0473
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
O 2.2940
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -309.97364638 Eh
Nuclear Repulsion 318.43905609 Eh
Electronic Energy -628.41270246 Eh
One Electron Energy -1050.08104244 Eh
Two Electron Energy 421.66833998 Eh
Potential Energy -618.26218317 Eh
Kinetic Energy 308.28853679 Eh
Virial Ratio 2.00546601
Dispersion correction -0.022362463 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.99056 4.49540 -0.49516
y -0.20456 0.22777 0.02322
z -1.67533 0.98468 -0.69065
μ [Debye] 2.16086

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -309.97364638 Eh
CPCM Dielectric -0.00344168 Eh
Nuclear Repulsion 318.43905609 Eh
Dispersion correction -0.022362463 Eh

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