GENERAL INFO

Title: /Catalytic_cycle/ZnMg CHO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216002
Program: Orca 4.2.1 - RELEASE
Author: Welington de Lima, Lucas
Formula: C6H10O
Calculation type: Geometry optimization Minimum
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 -0.00284863Eh

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 -309.63247534 Eh
Nuclear Repulsion 318.86484065 Eh
Electronic Energy -628.49731599 Eh
One Electron Energy -1050.31968178 Eh
Two Electron Energy 421.82236579 Eh
Potential Energy -615.64233971 Eh
Kinetic Energy 306.00986437 Eh
Virial Ratio 2.01183822
Dispersion correction -0.022362464 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.99056 4.52906 -0.46151
y -0.20455 0.22558 0.02103
z -1.67533 1.00412 -0.67121
μ [Debye] 2.07115

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -309.63247534 Eh
CPCM Dielectric -0.00284863 Eh
Nuclear Repulsion 318.86484065 Eh
Zero point vibrational energy 0.14637965 Eh
Dispersion correction -0.022362464 Eh

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