6_Me_2_MeQuinolinium_0a

Title:	6_Me_2_MeQuinolinium_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285483
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C11H12N
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

24
6_Me_2_MeQuinolinium_0a
C	2.116991	-1.286782	0.000000
C	0.798194	-1.643212	-0.000002
C	-0.170650	-0.631108	-0.000001
C	0.204008	0.722531	0.000001
C	1.578521	1.045967	0.000002
C	2.536637	0.067494	0.000002
H	2.871046	-2.064563	0.000000
H	0.505160	-2.685876	-0.000003
C	-0.824480	1.689213	-0.000000
H	1.864359	2.090729	0.000003
C	-2.142579	1.321839	-0.000003
C	-2.489745	-0.033364	-0.000005
H	-0.557349	2.739217	0.000000
H	-2.931568	2.060064	-0.000005
N	-1.510553	-0.931050	-0.000004
H	-1.765625	-1.909302	-0.000007
C	-3.902037	-0.507278	0.000008
H	-4.420863	-0.124971	0.879335
H	-4.420965	-0.124730	-0.879152
H	-3.973677	-1.593429	-0.000136
C	4.001322	0.386248	0.000003
H	4.486815	-0.040045	-0.878820
H	4.178094	1.459526	0.000003
H	4.486813	-0.040044	0.878827

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.417803
C1	C2	1.366114
C1	H7	1.083302
C2	C3	1.401076
C2	H8	1.083059
C3	C4	1.404531
C3	N15	1.373064
C4	C5	1.412054
C4	C9	1.411475
C5	C6	1.369451
C5	H10	1.083158
C6	C21	1.498968
C9	C11	1.368338
C9	H13	1.083452
C11	C12	1.398964
C11	H14	1.080500
C12	C17	1.489686
C12	N15	1.328404
N15	H16	1.010959
C17	H18	1.090209
C17	H19	1.090207
C17	H20	1.088511
C21	H22	1.090761
C21	H24	1.090760
C21	H23	1.087738

Total SCF energy

	Value	Units
Total Energy	-480.98151032	Eh
Nuclear Repulsion	648.22626767	Eh
Electronic Energy	-1129.20777799	Eh
One Electron Energy	-1919.59647270	Eh
Two Electron Energy	790.38869471	Eh
Potential Energy	-959.33773615	Eh
Kinetic Energy	478.35622583	Eh
Virial Ratio	2.00548814
Dispersion correction	-0.007599793	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.31824	-1.76578	-1.44754
y	-0.24651	-0.13500	-0.38151
z	0.00004	-0.00003	0.00001
μ [Debye]			3.80501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-480.98151032	Eh
Final Single Point Energy	-480.99060319
Nuclear Repulsion	648.22626767	Eh
Zero point vibrational energy	0.20622701	Eh
Dispersion correction	-0.007599793	Eh


Total enthalpy	-480.77303729	Eh
Final Gibbs free energy	-480.81977925	Eh

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