GENERAL INFO

Title: BhP_4OMe_4Br_Frag
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501271
Program: Orca 6.1.1 - RELEASE
Author: Ieritano, Christian
Formula: C14H12BrO
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 1.081989
C1 C2 1.359204
C1 C6 1.416280
C2 C3 1.431227
C2 H8 1.084164
C3 C4 1.425841
C3 C11 1.388133
C4 H9 1.081204
C4 C5 1.365215
C5 H10 1.080215
C5 C6 1.416469
C6 O22 1.312254
C11 C12 1.427867
C11 H27 1.088293
C12 C13 1.409860
C12 C14 1.410020
C13 C15 1.378496
C13 H16 1.084201
C14 C17 1.377383
C14 H18 1.081526
C15 H20 1.081666
C15 C19 1.393750
C17 H21 1.081802
C17 C19 1.396446
C19 Br28 1.866262
O22 C23 1.438463
C23 H24 1.085598
C23 H26 1.090596
C23 H25 1.090663

Total SCF energy

Value Units
Total Energy -3190.17085686474456 Eh
Nuclear Repulsion 1231.53942921182534 Eh
Electronic Energy -4421.71028715638022 Eh
One Electron Energy -6843.11706449681060 Eh
Two Electron Energy 2421.40677734043038 Eh
Potential Energy -6374.11019561686226 Eh
Kinetic Energy 3183.93933875211769 Eh
Virial Ratio 2.00195717237348

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -69.777140882 65.912778471 -3.864362412
y 4.278459260 -4.109935504 0.168523756
z -1.176816755 1.021451007 -0.155365748
μ [Debye] 9.839692259

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3190.17085686 Eh
Dispersion correction -0.07005783 Eh
Final Single Point Energy -3190.24092189 Eh
Nuclear Repulsion 1231.53942921 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 1.081989
C1 C2 1.359204
C1 C6 1.416280
C2 C3 1.431227
C2 H8 1.084164
C3 C4 1.425841
C3 C11 1.388133
C4 H9 1.081204
C4 C5 1.365215
C5 H10 1.080215
C5 C6 1.416469
C6 O22 1.312254
C11 C12 1.427867
C11 H27 1.088293
C12 C13 1.409860
C12 C14 1.410020
C13 C15 1.378496
C13 H16 1.084201
C14 C17 1.377383
C14 H18 1.081526
C15 H20 1.081666
C15 C19 1.393750
C17 H21 1.081802
C17 C19 1.396446
C19 Br28 1.866262
O22 C23 1.438463
C23 H24 1.085598
C23 H26 1.090596
C23 H25 1.090663

Total SCF energy

Value Units
Total Energy -3190.17086486059679 Eh
Nuclear Repulsion 1231.47470296882693 Eh
Electronic Energy -4421.64556805210850 Eh
One Electron Energy -6842.98333349421046 Eh
Two Electron Energy 2421.33776544210195 Eh
Potential Energy -6374.12132121089417 Eh
Kinetic Energy 3183.95045635029737 Eh
Virial Ratio 2.00195367628849

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -69.777140882 65.912784290 -3.864356592
y 4.278459260 -4.109930174 0.168529086
z -1.176816755 1.021443158 -0.155373597
μ [Debye] 9.839678883

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3190.17086486 Eh
Dispersion correction -0.07005783 Eh
Final Single Point Energy -3190.24092269 Eh
Nuclear Repulsion 1231.47470297 Eh
Zero point vibrational energy 0.22426074 Eh
Total enthalpy -3190.00188568 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01906402 Eh
Rotational entropy 0.01620408 Eh
Translational entropy 0.02030985 Eh
Final entropy 0.05557795 Eh
Final Gibbs free energy -3190.05746362 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 1.081989
C1 C2 1.359204
C1 C6 1.416280
C2 C3 1.431227
C2 H8 1.084164
C3 C4 1.425841
C3 C11 1.388133
C4 H9 1.081204
C4 C5 1.365215
C5 H10 1.080215
C5 C6 1.416469
C6 O22 1.312254
C11 C12 1.427867
C11 H27 1.088293
C12 C13 1.409860
C12 C14 1.410020
C13 C15 1.378496
C13 H16 1.084201
C14 C17 1.377383
C14 H18 1.081526
C15 H20 1.081666
C15 C19 1.393750
C17 H21 1.081802
C17 C19 1.396446
C19 Br28 1.866262
O22 C23 1.438463
C23 H24 1.085598
C23 H26 1.090596
C23 H25 1.090663

Total SCF energy

Value Units
Total Energy -3184.40134611063422 Eh
Nuclear Repulsion 1231.47470296882693 Eh
Electronic Energy -4415.87604907946115 Eh
One Electron Energy -6841.93499214408257 Eh
Two Electron Energy 2426.05894306462142 Eh
Potential Energy -6368.14132648610030 Eh
Kinetic Energy 3183.73998037546653 Eh
Virial Ratio 2.00020773233343
CCSD Energy -3187.12791666 Eh
CCSD(T) Energy -3187.26096641
T1 diagnostic 0.011796265

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -69.777140882 65.942462306 -3.834678576
y 4.278459260 -3.983605795 0.294853465
z -1.176816755 1.011007380 -0.165809375
μ [Debye] 9.784829958

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3184.40134611 Eh
Final Single Point Energy -3187.26096641 Eh
Nuclear Repulsion 1231.47470297 Eh
CCSD Energy -3187.12791666 Eh
CCSD(T) Energy -3187.26096641

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