GENERAL INFO

Title: BhP_4OMe_4Cl_Frag
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501273
Program: Orca 6.1.1 - RELEASE
Author: Ieritano, Christian
Formula: C14H12ClO
Calculation type: Geometry optimization
Method: DFT ( wb97x-d3bj )
Calculation type: Single point Minimum
Method:
Calculation type: Single point
Method: DFT ( wb97x-d3bj )
Calculation type: Single point
Method: ( Grid 0.1 )
Calculation type: Single point
Method: DLPNO-CCSD(T)
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.359341
C1 H7 1.082005
C1 C6 1.416108
C2 C3 1.431033
C2 H8 1.084192
C3 C4 1.425574
C3 C11 1.388558
C4 C5 1.365323
C4 H9 1.081222
C5 H10 1.080236
C5 C6 1.416374
C6 O22 1.312408
C11 C12 1.427172
C11 H27 1.088319
C12 C13 1.410239
C12 C14 1.410377
C13 C15 1.377659
C13 H16 1.084155
C14 C17 1.376527
C14 H18 1.081461
C15 H20 1.081718
C15 C19 1.394157
C17 H21 1.081855
C17 C19 1.396921
C19 Cl28 1.708311
O22 C23 1.438351
C23 H24 1.085627
C23 H26 1.090642
C23 H25 1.090706

Total SCF energy

Value Units
Total Energy -1076.32290205770232 Eh
Nuclear Repulsion 1045.85359725820695 Eh
Electronic Energy -2122.17649653372973 Eh
One Electron Energy -3526.96461371874830 Eh
Two Electron Energy 1404.78811718501834 Eh
Potential Energy -2149.24112991262336 Eh
Kinetic Energy 1072.91822785492127 Eh
Virial Ratio 2.00317328395994

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 24.195902142 -21.997197854 2.198704288
y -0.006104746 0.110331339 0.104226593
z 0.675031116 -0.543350197 0.131680918
μ [Debye] 5.604940431

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1076.32290206 Eh
Dispersion correction -0.06821056 Eh
Final Single Point Energy -1076.3911408 Eh
Nuclear Repulsion 1045.85359726 Eh

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.359341
C1 H7 1.082005
C1 C6 1.416108
C2 C3 1.431033
C2 H8 1.084192
C3 C4 1.425574
C3 C11 1.388558
C4 C5 1.365323
C4 H9 1.081222
C5 H10 1.080236
C5 C6 1.416374
C6 O22 1.312408
C11 C12 1.427172
C11 H27 1.088319
C12 C13 1.410239
C12 C14 1.410377
C13 C15 1.377659
C13 H16 1.084155
C14 C17 1.376527
C14 H18 1.081461
C15 H20 1.081718
C15 C19 1.394157
C17 H21 1.081855
C17 C19 1.396921
C19 Cl28 1.708311
O22 C23 1.438351
C23 H24 1.085627
C23 H26 1.090642
C23 H25 1.090706

Total SCF energy

Value Units
Total Energy -1076.32293091832253 Eh
Nuclear Repulsion 1045.53301578751734 Eh
Electronic Energy -2121.85594355195190 Eh
One Electron Energy -3526.31985227119185 Eh
Two Electron Energy 1404.46390871924018 Eh
Potential Energy -2149.25084156572439 Eh
Kinetic Energy 1072.92791064740186 Eh
Virial Ratio 2.00316425757707

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 24.195902142 -21.997211418 2.198690725
y -0.006104746 0.110345788 0.104241041
z 0.675031116 -0.543357663 0.131673453
μ [Debye] 5.604906658

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1076.32293092 Eh
Dispersion correction -0.06821056 Eh
Final Single Point Energy -1076.39114148 Eh
Nuclear Repulsion 1045.53301579 Eh
Zero point vibrational energy 0.22488465 Eh
Total enthalpy -1076.15173139 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01847728 Eh
Rotational entropy 0.0158709 Eh
Translational entropy 0.02006131 Eh
Final entropy 0.05440949 Eh
Final Gibbs free energy -1076.20614087 Eh

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.359341
C1 H7 1.082005
C1 C6 1.416108
C2 C3 1.431033
C2 H8 1.084192
C3 C4 1.425574
C3 C11 1.388558
C4 C5 1.365323
C4 H9 1.081222
C5 H10 1.080236
C5 C6 1.416374
C6 O22 1.312408
C11 C12 1.427172
C11 H27 1.088319
C12 C13 1.410239
C12 C14 1.410377
C13 C15 1.377659
C13 H16 1.084155
C14 C17 1.376527
C14 H18 1.081461
C15 H20 1.081718
C15 C19 1.394157
C17 H21 1.081855
C17 C19 1.396921
C19 Cl28 1.708311
O22 C23 1.438351
C23 H24 1.085627
C23 H26 1.090642
C23 H25 1.090706

Total SCF energy

Value Units
Total Energy -1071.49942370383042 Eh
Nuclear Repulsion 1045.53301578751734 Eh
Electronic Energy -2117.03243949134776 Eh
One Electron Energy -3524.42113168191827 Eh
Two Electron Energy 1407.38869219057051 Eh
Potential Energy -2142.41531467756886 Eh
Kinetic Energy 1070.91589097373821 Eh
Virial Ratio 2.00054489127952
CCSD Energy -1074.15025496 Eh
CCSD(T) Energy -1074.28273226
T1 diagnostic 0.012488779

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 24.195902142 -22.058718164 2.137183978
y -0.006104746 0.228486448 0.222381701
z 0.675031116 -0.533824590 0.141206526
μ [Debye] 5.473399632

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1071.4994237 Eh
Final Single Point Energy -1074.28273226 Eh
Nuclear Repulsion 1045.53301579 Eh
CCSD Energy -1074.15025496 Eh
CCSD(T) Energy -1074.28273226

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