GENERAL INFO

Title: BhP_4OMe_4Cl_Par
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501274
Program: Orca 6.1.1 - RELEASE
Author: Ieritano, Christian
Formula: C19H17ClNO
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 C2 1.378253
C1 C6 1.400490
C1 H7 1.082632
C2 C3 1.397018
C2 H8 1.085212
C3 C4 1.386840
C3 C11 1.510928
C4 H9 1.085436
C4 C5 1.391295
C5 H10 1.080687
C5 C6 1.394309
C6 O33 1.345175
C11 H34 1.091611
C11 N32 1.517965
C11 C22 1.512002
C12 N32 1.339525
C12 C14 1.381156
C12 H15 1.080305
C13 C16 1.374271
C13 H17 1.081829
C13 N32 1.346226
C14 H19 1.081445
C14 C18 1.386401
C16 H20 1.081438
C16 C18 1.392079
C18 H21 1.083158
C22 C23 1.394827
C22 C24 1.390998
C23 H26 1.085659
C23 C25 1.384870
C24 H28 1.082755
C24 C27 1.388415
C25 C29 1.390782
C25 H30 1.082123
C27 H31 1.082150
C27 C29 1.388124
C29 Cl39 1.721139
O33 C35 1.422299
C35 H38 1.093363
C35 H37 1.093441
C35 H36 1.086907

Total SCF energy

Value Units
Total Energy -1324.82810894940826 Eh
Nuclear Repulsion 1791.66953432838659 Eh
Electronic Energy -3116.49765117418974 Eh
One Electron Energy -5344.50231256503230 Eh
Two Electron Energy 2228.00466139084256 Eh
Potential Energy -2645.15664875187713 Eh
Kinetic Energy 1320.32853980246887 Eh
Virial Ratio 2.00340791629606

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -24.164900452 23.004892682 -1.160007769
y 8.362236721 -4.730951734 3.631284987
z -2.220141895 1.593797548 -0.626344347
μ [Debye] 9.819421951

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1324.82810895 Eh
Dispersion correction -0.10133797 Eh
Final Single Point Energy -1324.92945319 Eh
Nuclear Repulsion 1791.66953433 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 C2 1.378253
C1 C6 1.400490
C1 H7 1.082632
C2 C3 1.397018
C2 H8 1.085212
C3 C4 1.386840
C3 C11 1.510928
C4 H9 1.085436
C4 C5 1.391295
C5 H10 1.080687
C5 C6 1.394309
C6 O33 1.345175
C11 H34 1.091611
C11 N32 1.517965
C11 C22 1.512002
C12 N32 1.339525
C12 C14 1.381156
C12 H15 1.080305
C13 C16 1.374271
C13 H17 1.081829
C13 N32 1.346226
C14 H19 1.081445
C14 C18 1.386401
C16 H20 1.081438
C16 C18 1.392079
C18 H21 1.083158
C22 C23 1.394827
C22 C24 1.390998
C23 H26 1.085659
C23 C25 1.384870
C24 H28 1.082755
C24 C27 1.388415
C25 C29 1.390782
C25 H30 1.082123
C27 H31 1.082150
C27 C29 1.388124
C29 Cl39 1.721139
O33 C35 1.422299
C35 H38 1.093363
C35 H37 1.093441
C35 H36 1.086907

Total SCF energy

Value Units
Total Energy -1324.82811617024777 Eh
Nuclear Repulsion 1791.73044584825720 Eh
Electronic Energy -3116.55857002502898 Eh
One Electron Energy -5344.62119569810784 Eh
Two Electron Energy 2228.06262567307886 Eh
Potential Energy -2645.17176692375097 Eh
Kinetic Energy 1320.34365075350320 Eh
Virial Ratio 2.00339643805170

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -24.164900452 23.004895476 -1.160004976
y 8.362236721 -4.730941945 3.631294776
z -2.220141895 1.593817964 -0.626323931
μ [Debye] 9.819434793

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1324.82811617 Eh
Dispersion correction -0.10133797 Eh
Final Single Point Energy -1324.92945414 Eh
Nuclear Repulsion 1791.73044585 Eh
Zero point vibrational energy 0.31907385 Eh
Total enthalpy -1324.59099643 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.027491 Eh
Rotational entropy 0.01674121 Eh
Translational entropy 0.02047728 Eh
Final entropy 0.06470949 Eh
Final Gibbs free energy -1324.65570592 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 C2 1.378253
C1 C6 1.400490
C1 H7 1.082632
C2 C3 1.397018
C2 H8 1.085212
C3 C4 1.386840
C3 C11 1.510928
C4 H9 1.085436
C4 C5 1.391295
C5 H10 1.080687
C5 C6 1.394309
C6 O33 1.345175
C11 H34 1.091611
C11 N32 1.517965
C11 C22 1.512002
C12 N32 1.339525
C12 C14 1.381156
C12 H15 1.080305
C13 C16 1.374271
C13 H17 1.081829
C13 N32 1.346226
C14 H19 1.081445
C14 C18 1.386401
C16 H20 1.081438
C16 C18 1.392079
C18 H21 1.083158
C22 C23 1.394827
C22 C24 1.390998
C23 H26 1.085659
C23 C25 1.384870
C24 H28 1.082755
C24 C27 1.388415
C25 C29 1.390782
C25 H30 1.082123
C27 H31 1.082150
C27 C29 1.388124
C29 Cl39 1.721139
O33 C35 1.422299
C35 H38 1.093363
C35 H37 1.093441
C35 H36 1.086907

Total SCF energy

Value Units
Total Energy -1318.31103401225937 Eh
Nuclear Repulsion 1791.73044584825720 Eh
Electronic Energy -3110.04147986051657 Eh
One Electron Energy -5342.14654706932743 Eh
Two Electron Energy 2232.10506720881085 Eh
Potential Energy -2635.80440206775438 Eh
Kinetic Energy 1317.49336805549501 Eh
Virial Ratio 2.00062062244607
CCSD Energy -1321.99068757 Eh
CCSD(T) Energy -1322.17200122
T1 diagnostic 0.010810137

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -24.164900452 23.015741021 -1.149159431
y 8.362236721 -4.588076153 3.774160567
z -2.220141895 1.583998285 -0.636143610
μ [Debye] 10.157507610

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1318.31103401 Eh
Final Single Point Energy -1322.17200122 Eh
Nuclear Repulsion 1791.73044585 Eh
CCSD Energy -1321.99068757 Eh
CCSD(T) Energy -1322.17200122

Report data Creative Commons License
This HTML file Creative Commons License