GENERAL INFO

Title: /Bulk-reactions HCHO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501009
Program: Orca 6.1.1 - RELEASE
Author: Phung, Quan
Formula: CH2O
Calculation type: Geometry optimization Minimum
Method: DFT ( B3LYP )
Calculation type: Geometry optimization
Method:
Calculation type: Single point
Method: DFT ( B3LYP )
Calculation type: Single point
Method:

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 1.199066
C2 H4 1.107813
C2 H3 1.107813

Total SCF energy

Value Units
Total Energy -114.49507717629839 Eh
Nuclear Repulsion 31.43691400173556 Eh
Electronic Energy -145.93198328272479 Eh
One Electron Energy -217.81448086209443 Eh
Two Electron Energy 71.88249757936963 Eh
Potential Energy -228.55368693258822 Eh
Kinetic Energy 114.05860975628981 Eh
Virial Ratio 2.00382669419644

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.000000092 -0.000000101 -0.000000009
y 0.000000077 -0.000000097 -0.000000020
z -2.218931681 1.302755107 -0.916176575
μ [Debye] 2.328735785

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -114.49507718 Eh
Dispersion correction -0.00183494 Eh
Final Single Point Energy -114.49691973 Eh
Nuclear Repulsion 31.436914 Eh
Zero point vibrational energy 0.02649449 Eh
Total enthalpy -114.46661335 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00004085 Eh
Rotational entropy 0.00760333 Eh
Translational entropy 0.01716732 Eh
Final entropy 0.0248115 Eh
Final Gibbs free energy -114.49142485 Eh

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 1.199066
C2 H4 1.107813
C2 H3 1.107813

Solvation input

CPCM Dielectric -0.01215043823951Eh

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 -114.49769391731468 Eh
Nuclear Repulsion 31.39188527759102 Eh
Electronic Energy -145.88397900277312 Eh
One Electron Energy -217.85043099525103 Eh
Two Electron Energy 71.96645199247790 Eh
Potential Energy -228.55473797627769 Eh
Kinetic Energy 114.05704405896300 Eh
Virial Ratio 2.00386341643331

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.000000092 -0.000000112 -0.000000020
y 0.000000077 -0.000000090 -0.000000013
z -2.218931681 0.957577408 -1.261354273
μ [Debye] 3.206107769

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -114.49769392 Eh
Dispersion correction -0.00183494 Eh
Final Single Point Energy -114.49952886 Eh
CPCM Dielectric -0.01215044 Eh
Nuclear Repulsion 31.39188528 Eh

Report data Creative Commons License
This HTML file Creative Commons License