GENERAL INFO

Title: BhP_4OMe_4F_Par
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501276
Program: Orca 6.1.1 - RELEASE
Author: Ieritano, Christian
Formula: C19H17FNO
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 1.400502
C1 C2 1.378262
C1 H7 1.082644
C2 H8 1.085210
C2 C3 1.397022
C3 C4 1.386809
C3 C11 1.511060
C4 H9 1.085446
C4 C5 1.391350
C5 H10 1.080693
C5 C6 1.394270
C6 O33 1.345214
C11 N32 1.518947
C11 H34 1.091587
C11 C22 1.511389
C12 N32 1.339345
C12 H15 1.080308
C12 C14 1.381212
C13 C16 1.374291
C13 H17 1.081843
C13 N32 1.346150
C14 C18 1.386400
C14 H19 1.081448
C16 H20 1.081443
C16 C18 1.392094
C18 H21 1.083161
C22 C23 1.395633
C22 C24 1.392011
C23 H26 1.085586
C23 C25 1.384910
C24 H28 1.082693
C24 C27 1.388222
C25 C29 1.386594
C25 H30 1.082316
C27 C29 1.383983
C27 H31 1.082342
C29 F39 1.335615
O33 C35 1.422296
C35 H37 1.093438
C35 H38 1.093372
C35 H36 1.086907

Total SCF energy

Value Units
Total Energy -964.50029760758525 Eh
Nuclear Repulsion 1691.73444822252623 Eh
Electronic Energy -2656.23475183113533 Eh
One Electron Energy -4649.15768158789160 Eh
Two Electron Energy 1992.92292975675650 Eh
Potential Energy -1924.93082464709960 Eh
Kinetic Energy 960.43052703951435 Eh
Virial Ratio 2.00423744399360

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -15.778497268 15.814897510 0.036400241
y 8.669363460 -5.174532224 3.494831236
z -2.213803553 1.686970275 -0.526833278
μ [Debye] 8.983997039

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -964.50029761 Eh
Dispersion correction -0.09680566 Eh
Final Single Point Energy -964.59713159 Eh
Nuclear Repulsion 1691.73444822 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 1.400502
C1 C2 1.378262
C1 H7 1.082644
C2 H8 1.085210
C2 C3 1.397022
C3 C4 1.386809
C3 C11 1.511060
C4 H9 1.085446
C4 C5 1.391350
C5 H10 1.080693
C5 C6 1.394270
C6 O33 1.345214
C11 N32 1.518947
C11 H34 1.091587
C11 C22 1.511389
C12 N32 1.339345
C12 H15 1.080308
C12 C14 1.381212
C13 C16 1.374291
C13 H17 1.081843
C13 N32 1.346150
C14 C18 1.386400
C14 H19 1.081448
C16 H20 1.081443
C16 C18 1.392094
C18 H21 1.083161
C22 C23 1.395633
C22 C24 1.392011
C23 H26 1.085586
C23 C25 1.384910
C24 H28 1.082693
C24 C27 1.388222
C25 C29 1.386594
C25 H30 1.082316
C27 C29 1.383983
C27 H31 1.082342
C29 F39 1.335615
O33 C35 1.422296
C35 H37 1.093438
C35 H38 1.093372
C35 H36 1.086907

Total SCF energy

Value Units
Total Energy -964.50032600877330 Eh
Nuclear Repulsion 1691.66583111363229 Eh
Electronic Energy -2656.16616437854964 Eh
One Electron Energy -4649.02090620142098 Eh
Two Electron Energy 1992.85474182287135 Eh
Potential Energy -1924.94569073343428 Eh
Kinetic Energy 960.44536472466098 Eh
Virial Ratio 2.00422195934620

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -15.778497268 15.814881242 0.036383974
y 8.669363460 -5.174536818 3.494826642
z -2.213803553 1.686950628 -0.526852924
μ [Debye] 8.983992512

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -964.50032601 Eh
Dispersion correction -0.09680566 Eh
Final Single Point Energy -964.59713167 Eh
Nuclear Repulsion 1691.66583111 Eh
Zero point vibrational energy 0.32036271 Eh
Total enthalpy -964.25775923 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02666921 Eh
Rotational entropy 0.01654565 Eh
Translational entropy 0.02040024 Eh
Final entropy 0.0636151 Eh
Final Gibbs free energy -964.32137433 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 1.400502
C1 C2 1.378262
C1 H7 1.082644
C2 H8 1.085210
C2 C3 1.397022
C3 C4 1.386809
C3 C11 1.511060
C4 H9 1.085446
C4 C5 1.391350
C5 H10 1.080693
C5 C6 1.394270
C6 O33 1.345214
C11 N32 1.518947
C11 H34 1.091587
C11 C22 1.511389
C12 N32 1.339345
C12 H15 1.080308
C12 C14 1.381212
C13 C16 1.374291
C13 H17 1.081843
C13 N32 1.346150
C14 C18 1.386400
C14 H19 1.081448
C16 H20 1.081443
C16 C18 1.392094
C18 H21 1.083161
C22 C23 1.395633
C22 C24 1.392011
C23 H26 1.085586
C23 C25 1.384910
C24 H28 1.082693
C24 C27 1.388222
C25 C29 1.386594
C25 H30 1.082316
C27 C29 1.383983
C27 H31 1.082342
C29 F39 1.335615
O33 C35 1.422296
C35 H37 1.093438
C35 H38 1.093372
C35 H36 1.086907

Total SCF energy

Value Units
Total Energy -958.27992166880199 Eh
Nuclear Repulsion 1691.66583111363229 Eh
Electronic Energy -2649.94575278243428 Eh
One Electron Energy -4646.76204465680257 Eh
Two Electron Energy 1996.81629187436829 Eh
Potential Energy -1915.64885697696332 Eh
Kinetic Energy 957.36893530816133 Eh
Virial Ratio 2.00095155203709
CCSD Energy -962.00132893 Eh
CCSD(T) Energy -962.17963443
T1 diagnostic 0.011102935

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -15.778497268 15.824775269 0.046278001
y 8.669363460 -5.012822195 3.656541265
z -2.213803553 1.690532131 -0.523271421
μ [Debye] 9.389612589

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -958.27992167 Eh
Final Single Point Energy -962.17963443 Eh
Nuclear Repulsion 1691.66583111 Eh
CCSD Energy -962.00132893 Eh
CCSD(T) Energy -962.17963443

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