GENERAL INFO

Title: Pyr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501291
Program: Orca 6.1.1 - RELEASE
Author: Ieritano, Christian
Formula: C5H5N
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 0

Bond distances

Atom1 Atom2 Distance
C1 C2 1.389307
C1 N11 1.331938
C1 H6 1.086328
C2 C3 1.387321
C2 H7 1.083140
C3 C4 1.387318
C3 H8 1.084080
C4 H9 1.083139
C4 C5 1.389307
C5 H10 1.086330
C5 N11 1.331938

Total SCF energy

Value Units
Total Energy -248.46096347402212 Eh
Nuclear Repulsion 206.82081830620015 Eh
Electronic Energy -455.28177938034599 Eh
One Electron Energy -743.14302661677152 Eh
Two Electron Energy 287.86124723642553 Eh
Potential Energy -495.82943454306530 Eh
Kinetic Energy 247.36847106904315 Eh
Virial Ratio 2.00441645776544

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.000146975 0.000087380 -0.000059595
y 2.194987203 -1.314144825 0.880842378
z 0.000007618 -0.000005103 0.000002516
μ [Debye] 2.238923400

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -248.46096347 Eh
Dispersion correction -0.02031832 Eh
Final Single Point Energy -248.48127873 Eh
Nuclear Repulsion 206.82081831 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C2 1.389307
C1 N11 1.331938
C1 H6 1.086328
C2 C3 1.387321
C2 H7 1.083140
C3 C4 1.387318
C3 H8 1.084080
C4 H9 1.083139
C4 C5 1.389307
C5 H10 1.086330
C5 N11 1.331938

Total SCF energy

Value Units
Total Energy -248.46096074396075 Eh
Nuclear Repulsion 206.83905702397385 Eh
Electronic Energy -455.30001776910569 Eh
One Electron Energy -743.17848090165216 Eh
Two Electron Energy 287.87846313254647 Eh
Potential Energy -495.83445841731623 Eh
Kinetic Energy 247.37349767335550 Eh
Virial Ratio 2.00439603708899

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.000146975 0.000087365 -0.000059610
y 2.194987203 -1.314147976 0.880839226
z 0.000007618 -0.000005024 0.000002594
μ [Debye] 2.238915389

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -248.46096074 Eh
Dispersion correction -0.02031832 Eh
Final Single Point Energy -248.48127906 Eh
Nuclear Repulsion 206.83905702 Eh
Zero point vibrational energy 0.08966908 Eh
Total enthalpy -248.38643456 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00189023 Eh
Rotational entropy 0.01146834 Eh
Translational entropy 0.01853922 Eh
Final entropy 0.0318978 Eh
Final Gibbs free energy -248.41833236 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C2 1.389307
C1 N11 1.331938
C1 H6 1.086328
C2 C3 1.387321
C2 H7 1.083140
C3 C4 1.387318
C3 H8 1.084080
C4 H9 1.083139
C4 C5 1.389307
C5 H10 1.086330
C5 N11 1.331938

Total SCF energy

Value Units
Total Energy -246.78504899617161 Eh
Nuclear Repulsion 206.83905702397385 Eh
Electronic Energy -453.62410602014546 Eh
One Electron Energy -742.50847203206706 Eh
Two Electron Energy 288.88436601192160 Eh
Potential Energy -493.27910361832681 Eh
Kinetic Energy 246.49405462215520 Eh
Virial Ratio 2.00118053303339
CCSD Energy -247.78335836 Eh
CCSD(T) Energy -247.83299312
T1 diagnostic 0.011156902

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.000146975 0.000085845 -0.000061129
y 2.194987203 -1.294194774 0.900792429
z 0.000007618 -0.000004744 0.000002875
μ [Debye] 2.289632399

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -246.785049 Eh
Final Single Point Energy -247.83299312 Eh
Nuclear Repulsion 206.83905702 Eh
CCSD Energy -247.78335836 Eh
CCSD(T) Energy -247.83299312

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