GENERAL INFO

Title: BhP_4H_4H_Frag
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501267
Program: Orca 6.1.1 - RELEASE
Author: Ieritano, Christian
Formula: C13H11
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 H7 1.082272
C1 C2 1.377997
C1 C6 1.393694
C2 C3 1.416234
C2 H8 1.084193
C3 C11 1.411472
C3 C4 1.416298
C4 C5 1.376184
C4 H9 1.081101
C5 C6 1.397356
C5 H10 1.082466
C6 H24 1.083865
C11 C12 1.411453
C11 H22 1.088532
C12 C13 1.416232
C12 C14 1.416315
C13 C15 1.378035
C13 H16 1.084200
C14 C17 1.376156
C14 H18 1.081096
C15 C19 1.393663
C15 H20 1.082273
C17 C19 1.397389
C17 H21 1.082469
C19 H23 1.083956

Total SCF energy

Value Units
Total Energy -502.08789166326363 Eh
Nuclear Repulsion 674.96163531025923 Eh
Electronic Energy -1177.04952746332265 Eh
One Electron Energy -1999.43335218405218 Eh
Two Electron Energy 822.38382472072942 Eh
Potential Energy -1002.13125038409385 Eh
Kinetic Energy 500.04335872083016 Eh
Virial Ratio 2.00408871132228

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.017553556 -0.024578555 -0.007024999
y -0.450772177 0.641767285 0.190995108
z 0.045125311 -0.063853593 -0.018728282
μ [Debye] 0.488126020

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -502.08789166 Eh
Dispersion correction -0.05639713 Eh
Final Single Point Energy -502.15697385 Eh
Nuclear Repulsion 674.96163531 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 H7 1.082272
C1 C2 1.377997
C1 C6 1.393694
C2 C3 1.416234
C2 H8 1.084193
C3 C11 1.411472
C3 C4 1.416298
C4 C5 1.376184
C4 H9 1.081101
C5 C6 1.397356
C5 H10 1.082466
C6 H24 1.083865
C11 C12 1.411453
C11 H22 1.088532
C12 C13 1.416232
C12 C14 1.416315
C13 C15 1.378035
C13 H16 1.084200
C14 C17 1.376156
C14 H18 1.081096
C15 C19 1.393663
C15 H20 1.082273
C17 C19 1.397389
C17 H21 1.082469
C19 H23 1.083956

Total SCF energy

Value Units
Total Energy -502.10057712159642 Eh
Nuclear Repulsion 674.87892672026476 Eh
Electronic Energy -1176.97950363736891 Eh
One Electron Energy -1999.33846077956082 Eh
Two Electron Energy 822.35895714219180 Eh
Potential Energy -1001.97795692732302 Eh
Kinetic Energy 499.87737980572660 Eh
Virial Ratio 2.00444748533477

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.017553556 -0.024585425 -0.007031869
y -0.450772177 0.641762027 0.190989850
z 0.045125311 -0.063852964 -0.018727653
μ [Debye] 0.488113211

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -502.10057712 Eh
Dispersion correction -0.05639713 Eh
Final Single Point Energy -502.15697425 Eh
Nuclear Repulsion 674.87892672 Eh
Zero point vibrational energy 0.20137009 Eh
Total enthalpy -501.94477935 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0116938 Eh
Rotational entropy 0.01478752 Eh
Translational entropy 0.0195995 Eh
Final entropy 0.04608082 Eh
Final Gibbs free energy -501.99086017 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 H7 1.082272
C1 C2 1.377997
C1 C6 1.393694
C2 C3 1.416234
C2 H8 1.084193
C3 C11 1.411472
C3 C4 1.416298
C4 C5 1.376184
C4 H9 1.081101
C5 C6 1.397356
C5 H10 1.082466
C6 H24 1.083865
C11 C12 1.411453
C11 H22 1.088532
C12 C13 1.416232
C12 C14 1.416315
C13 C15 1.378035
C13 H16 1.084200
C14 C17 1.376156
C14 H18 1.081096
C15 C19 1.393663
C15 H20 1.082273
C17 C19 1.397389
C17 H21 1.082469
C19 H23 1.083956

Total SCF energy

Value Units
Total Energy -498.63274664024937 Eh
Nuclear Repulsion 674.87892672026476 Eh
Electronic Energy -1173.51167336051412 Eh
One Electron Energy -1997.82734649289819 Eh
Two Electron Energy 824.31567313238406 Eh
Potential Energy -996.79044671872339 Eh
Kinetic Energy 498.15770007847397 Eh
Virial Ratio 2.00095360678295
CCSD Energy -500.67789208 Eh
CCSD(T) Energy -500.78552158
T1 diagnostic 0.012296318

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.017553556 -0.026899550 -0.009345994
y -0.450772177 0.703960010 0.253187833
z 0.045125311 -0.070012121 -0.024886810
μ [Debye] 0.647089952

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -498.63274664 Eh
Final Single Point Energy -500.78552158 Eh
Nuclear Repulsion 674.87892672 Eh
CCSD Energy -500.67789208 Eh
CCSD(T) Energy -500.78552158

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