/Pyridine Pyridine_-_DFT

Title:	/Pyridine Pyridine_-_DFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/197784
Program:	Orca 4.2.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C5H5N
Calculation type:	Geometry optimization Minimum
Method:

JOB |

Atomic coordinates [Å]

11
/Pyridine Pyridine_-_DFT
C	-1.135324	-0.717867	-0.000206
C	-1.190513	0.668064	-0.000121
C	0.000008	1.375756	0.000091
C	1.190520	0.668051	0.000208
C	1.135317	-0.717879	0.000110
N	-0.000007	-1.408772	-0.000093
H	0.000012	2.458818	0.000162
H	-2.049790	-1.302425	-0.000370
H	-2.146388	1.175363	-0.000219
H	2.146402	1.175338	0.000373
H	2.049776	-1.302446	0.000197

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C2	1.387029
C1	N6	1.329020
C1	H8	1.085337
C2	C3	1.384980
C2	H9	1.082150
C3	C4	1.384978
C3	H7	1.083062
C4	C5	1.387029
C4	H10	1.082151
C5	N6	1.329020
C5	H11	1.085336

Total SCF energy

	Value	Units
Total Energy	-248.29667074	Eh
Nuclear Repulsion	207.23812539	Eh
Electronic Energy	-455.53479613	Eh
One Electron Energy	-744.10776307	Eh
Two Electron Energy	288.57296694	Eh
Potential Energy	-495.48506538	Eh
Kinetic Energy	247.18839464	Eh
Virial Ratio	2.00448353
Dispersion correction	-0.001834767	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00001	-0.00001	0.00000
y	2.19019	-1.30573	0.88446
z	0.00014	-0.00009	0.00006
μ [Debye]			2.24813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-248.29667074	Eh
Nuclear Repulsion	207.23812539	Eh
Zero point vibrational energy	0.08983011	Eh
Dispersion correction	-0.001834767	Eh

Report data

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