GENERAL INFO

Title: BhP_4OMe_4H_Frag
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501277
Program: Orca 6.1.1 - RELEASE
Author: Ieritano, Christian
Formula: C14H13O
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 1.081990
C1 C2 1.358815
C1 C6 1.416727
C2 C3 1.431840
C2 H8 1.084174
C3 C4 1.426542
C3 C11 1.386391
C4 H9 1.081212
C4 C5 1.364848
C5 H10 1.080214
C5 C6 1.416743
C6 O22 1.311831
C11 C12 1.431240
C11 H27 1.088390
C12 C13 1.408635
C12 C14 1.408817
C13 C15 1.381297
C13 H16 1.084281
C14 H18 1.081743
C14 C17 1.380238
C15 H20 1.082513
C15 C19 1.391799
C17 C19 1.394254
C17 H21 1.082710
C19 H28 1.083598
O22 C23 1.438651
C23 H24 1.085605
C23 H26 1.090582
C23 H25 1.090651

Total SCF energy

Value Units
Total Energy -616.71332704513520 Eh
Nuclear Repulsion 868.81188290542877 Eh
Electronic Energy -1485.52521260109052 Eh
One Electron Energy -2540.39811637334196 Eh
Two Electron Energy 1054.87290377225145 Eh
Potential Energy -1230.75207961969181 Eh
Kinetic Energy 614.03875257455650 Eh
Virial Ratio 2.00435570956941

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -1.078025441 0.821380580 -0.256644861
y -4.051196637 3.707997247 -0.343199390
z -0.530425717 0.404563478 -0.125862239
μ [Debye] 1.135286926

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -616.71332705 Eh
Dispersion correction -0.06325798 Eh
Final Single Point Energy -616.7768373 Eh
Nuclear Repulsion 868.81188291 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 1.081990
C1 C2 1.358815
C1 C6 1.416727
C2 C3 1.431840
C2 H8 1.084174
C3 C4 1.426542
C3 C11 1.386391
C4 H9 1.081212
C4 C5 1.364848
C5 H10 1.080214
C5 C6 1.416743
C6 O22 1.311831
C11 C12 1.431240
C11 H27 1.088390
C12 C13 1.408635
C12 C14 1.408817
C13 C15 1.381297
C13 H16 1.084281
C14 H18 1.081743
C14 C17 1.380238
C15 H20 1.082513
C15 C19 1.391799
C17 C19 1.394254
C17 H21 1.082710
C19 H28 1.083598
O22 C23 1.438651
C23 H24 1.085605
C23 H26 1.090582
C23 H25 1.090651

Total SCF energy

Value Units
Total Energy -616.71357896005156 Eh
Nuclear Repulsion 868.89935430269679 Eh
Electronic Energy -1485.61293433104152 Eh
One Electron Energy -2540.56906772468847 Eh
Two Electron Energy 1054.95613339364695 Eh
Potential Energy -1230.73787170575179 Eh
Kinetic Energy 614.02429274570034 Eh
Virial Ratio 2.00437977169002

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -1.078025441 0.821410201 -0.256615240
y -4.051196637 3.707988814 -0.343207822
z -0.530425717 0.404550919 -0.125874798
μ [Debye] 1.135269132

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -616.71357896 Eh
Dispersion correction -0.06325798 Eh
Final Single Point Energy -616.77683694 Eh
Nuclear Repulsion 868.8993543 Eh
Zero point vibrational energy 0.23451239 Eh
Total enthalpy -616.52896407 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01628698 Eh
Rotational entropy 0.01536094 Eh
Translational entropy 0.01983337 Eh
Final entropy 0.05148129 Eh
Final Gibbs free energy -616.58044536 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 1.081990
C1 C2 1.358815
C1 C6 1.416727
C2 C3 1.431840
C2 H8 1.084174
C3 C4 1.426542
C3 C11 1.386391
C4 H9 1.081212
C4 C5 1.364848
C5 H10 1.080214
C5 C6 1.416743
C6 O22 1.311831
C11 C12 1.431240
C11 H27 1.088390
C12 C13 1.408635
C12 C14 1.408817
C13 C15 1.381297
C13 H16 1.084281
C14 H18 1.081743
C14 C17 1.380238
C15 H20 1.082513
C15 C19 1.391799
C17 C19 1.394254
C17 H21 1.082710
C19 H28 1.083598
O22 C23 1.438651
C23 H24 1.085605
C23 H26 1.090582
C23 H25 1.090651

Total SCF energy

Value Units
Total Energy -612.57616785789924 Eh
Nuclear Repulsion 868.89935430269679 Eh
Electronic Energy -1481.47552216059603 Eh
One Electron Energy -2538.90282426770545 Eh
Two Electron Energy 1057.42730210710943 Eh
Potential Energy -1224.54691703752610 Eh
Kinetic Energy 611.97074917962686 Eh
Virial Ratio 2.00098929349006
CCSD Energy -615.03434866 Eh
CCSD(T) Energy -615.15688639
T1 diagnostic 0.012723802

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -1.078025441 1.011770226 -0.066255215
y -4.051196637 3.800027265 -0.251169371
z -0.530425717 0.396808127 -0.133617590
μ [Debye] 0.742489900

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -612.57616786 Eh
Final Single Point Energy -615.15688639 Eh
Nuclear Repulsion 868.8993543 Eh
CCSD Energy -615.03434866 Eh
CCSD(T) Energy -615.15688639

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