GENERAL INFO

Title: BhP_4Me_4Me_Frag
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501269
Program: Orca 6.1.1 - RELEASE
Author: Ieritano, Christian
Formula: C15H15
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 C6 1.399196
C1 H7 1.083021
C1 C2 1.375924
C2 C3 1.415561
C2 H8 1.084393
C3 C11 1.409155
C3 C4 1.418045
C4 C5 1.371211
C4 H9 1.081049
C5 C6 1.406872
C5 H10 1.083745
C6 C23 1.497086
C11 C12 1.409189
C11 H22 1.088458
C12 C13 1.415835
C12 C14 1.417729
C13 C15 1.375580
C13 H16 1.084381
C14 C17 1.371581
C14 H18 1.081050
C15 C19 1.399628
C15 H20 1.083060
C17 C19 1.406523
C17 H21 1.083639
C19 C27 1.496975
C23 H26 1.092108
C23 H25 1.093161
C23 H24 1.088580
C27 H30 1.093884
C27 H29 1.091202
C27 H28 1.088801

Total SCF energy

Value Units
Total Energy -580.80796530953421 Eh
Nuclear Repulsion 859.63227800981588 Eh
Electronic Energy -1440.44024607431402 Eh
One Electron Energy -2471.31537812239321 Eh
Two Electron Energy 1030.87513204807919 Eh
Potential Energy -1159.02933490515738 Eh
Kinetic Energy 578.22136959562317 Eh
Virial Ratio 2.00447336582479

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.111773778 -0.118929704 -0.007155926
y -3.542718656 3.669193686 0.126475031
z 0.215582833 -0.254559350 -0.038976517
μ [Debye] 0.336884710

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -580.80796531 Eh
Dispersion correction -0.06738646 Eh
Final Single Point Energy -580.88188791 Eh
Nuclear Repulsion 859.63227801 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 C6 1.399196
C1 H7 1.083021
C1 C2 1.375924
C2 C3 1.415561
C2 H8 1.084393
C3 C11 1.409155
C3 C4 1.418045
C4 C5 1.371211
C4 H9 1.081049
C5 C6 1.406872
C5 H10 1.083745
C6 C23 1.497086
C11 C12 1.409189
C11 H22 1.088458
C12 C13 1.415835
C12 C14 1.417729
C13 C15 1.375580
C13 H16 1.084381
C14 C17 1.371581
C14 H18 1.081050
C15 C19 1.399628
C15 H20 1.083060
C17 C19 1.406523
C17 H21 1.083639
C19 C27 1.496975
C23 H26 1.092108
C23 H25 1.093161
C23 H24 1.088580
C27 H30 1.093884
C27 H29 1.091202
C27 H28 1.088801

Total SCF energy

Value Units
Total Energy -580.81450163675129 Eh
Nuclear Repulsion 860.08778503494307 Eh
Electronic Energy -1440.90228724395797 Eh
One Electron Energy -2472.25291776380618 Eh
Two Electron Energy 1031.35063051984821 Eh
Potential Energy -1158.98463724978410 Eh
Kinetic Energy 578.17013561303281 Eh
Virial Ratio 2.00457368144917

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.111773778 -0.118933926 -0.007160149
y -3.542718656 3.669169810 0.126451154
z 0.215582833 -0.254559707 -0.038976874
μ [Debye] 0.336827644

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -580.81450164 Eh
Dispersion correction -0.06738646 Eh
Final Single Point Energy -580.8818881 Eh
Nuclear Repulsion 860.08778503 Eh
Zero point vibrational energy 0.25617406 Eh
Total enthalpy -580.61102705 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01978453 Eh
Rotational entropy 0.01534252 Eh
Translational entropy 0.01981914 Eh
Final entropy 0.05494618 Eh
Final Gibbs free energy -580.66597323 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 C6 1.399196
C1 H7 1.083021
C1 C2 1.375924
C2 C3 1.415561
C2 H8 1.084393
C3 C11 1.409155
C3 C4 1.418045
C4 C5 1.371211
C4 H9 1.081049
C5 C6 1.406872
C5 H10 1.083745
C6 C23 1.497086
C11 C12 1.409189
C11 H22 1.088458
C12 C13 1.415835
C12 C14 1.417729
C13 C15 1.375580
C13 H16 1.084381
C14 C17 1.371581
C14 H18 1.081050
C15 C19 1.399628
C15 H20 1.083060
C17 C19 1.406523
C17 H21 1.083639
C19 C27 1.496975
C23 H26 1.092108
C23 H25 1.093161
C23 H24 1.088580
C27 H30 1.093884
C27 H29 1.091202
C27 H28 1.088801

Total SCF energy

Value Units
Total Energy -576.74717466997652 Eh
Nuclear Repulsion 860.08778503494307 Eh
Electronic Energy -1436.83495970491958 Eh
One Electron Energy -2470.51944121290580 Eh
Two Electron Energy 1033.68448150798622 Eh
Potential Energy -1152.96956007770177 Eh
Kinetic Energy 576.22238540772514 Eh
Virial Ratio 2.00091074084510
CCSD Energy -579.16169738 Eh
CCSD(T) Energy -579.2835461
T1 diagnostic 0.012016072

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.111773778 -0.121815109 -0.010041331
y -3.542718656 3.755462064 0.212743408
z 0.215582833 -0.257948523 -0.042365690
μ [Debye] 0.551959133

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -576.74717467 Eh
Final Single Point Energy -579.2835461 Eh
Nuclear Repulsion 860.08778503 Eh
CCSD Energy -579.16169738 Eh
CCSD(T) Energy -579.2835461

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