GENERAL INFO

Title: /Bulk-reactions CH3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500998
Program: Orca 6.1.1 - RELEASE
Author: Phung, Quan
Formula: CH3
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 2
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.079176
C1 H3 1.079186
C1 H4 1.079186

Total SCF energy

Value Units
Total Energy -39.82631933920280 Eh
Nuclear Repulsion 9.56979887848919 Eh
Electronic Energy -49.39611206784224 Eh
One Electron Energy -71.46789867173216 Eh
Two Electron Energy 22.07178660388992 Eh
Potential Energy -79.39573825752566 Eh
Kinetic Energy 39.56941891832286 Eh
Virial Ratio 2.00649239811710

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.000000018 0.000000023 0.000000005
y 0.000017368 -0.000036974 -0.000019606
z -0.000000602 0.000000397 -0.000000205
μ [Debye] 0.000049837

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -39.82631934 Eh
Dispersion correction -0.00138716 Eh
Final Single Point Energy -39.82797461 Eh
Nuclear Repulsion 9.56979888 Eh
Zero point vibrational energy 0.02969936 Eh
<S^2> 0.754 (expected value: 0.75)
Total enthalpy -39.79428546 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.00028932 Eh
Rotational entropy 0.00494699 Eh
Translational entropy 0.01618771 Eh
Final entropy 0.02207847 Eh
Final Gibbs free energy -39.81636393 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 2
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.079176
C1 H3 1.079186
C1 H4 1.079186

Solvation input

CPCM Dielectric -0.00194786541060Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -39.82224683717784 Eh
Nuclear Repulsion 9.67561465016954 Eh
Electronic Energy -49.50207842645177 Eh
One Electron Energy -71.67753192857174 Eh
Two Electron Energy 22.17545350211996 Eh
Potential Energy -79.43959781545607 Eh
Kinetic Energy 39.61735097827823 Eh
Virial Ratio 2.00517187176427

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.000000018 0.000000026 0.000000008
y 0.000017368 -0.000245770 -0.000228401
z -0.000000602 0.000000306 -0.000000296
μ [Debye] 0.000580551

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -39.82224684 Eh
Dispersion correction -0.00138716 Eh
Final Single Point Energy -39.82363399 Eh
CPCM Dielectric -0.00194787 Eh
Nuclear Repulsion 9.67561465 Eh
<S^2> 0.754 (expected value: 0.75)

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