3-Bromoquinoline_ACN_2d

Title:	3-Bromoquinoline_ACN_2d
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/216813
Program:	Orca 5.0.1 - RELEASE
Author:	Haack, Alexander
Formula:	C13H13BrN3
Calculation type:	Geometry optimization
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

30
3-Bromoquinoline_ACN_2d
Br	-4.050782	-1.686010	-0.001820
N	-0.963916	0.956511	-0.002235
C	0.079836	-1.181164	-0.000830
C	0.188297	0.226548	-0.001497
C	1.270365	-1.948193	-0.000029
C	-1.202908	-1.756586	-0.000955
C	1.441347	0.861211	-0.001354
C	2.481581	-1.324263	0.000138
C	2.566039	0.086463	-0.000509
C	-2.324995	-0.963728	-0.001685
C	-2.169304	0.419739	-0.002327
H	-1.301068	-2.835307	-0.000449
H	1.197969	-3.028130	0.000464
H	1.497176	1.942091	-0.001874
H	3.402926	-1.890250	0.000786
H	3.549554	0.536884	-0.000294
H	-3.007642	1.102635	-0.002906
H	-0.902636	1.989737	-0.002649
C	6.893478	-0.905392	0.001072
N	5.757354	-0.752686	0.002064
C	8.335188	-1.099027	-0.000389
H	8.833661	-0.162302	0.242312
H	8.607760	-1.849373	0.739558
H	8.662077	-1.432446	-0.983647
C	-1.104049	4.937071	0.001456
N	-1.017936	3.795514	-0.000587
C	-1.214490	6.384682	0.004415
H	-2.264727	6.670612	0.026050
H	-0.713827	6.787968	0.882940
H	-0.750049	6.788966	-0.893330

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Br1	C10	1.870837
N2	C4	1.363980
N2	C11	1.319502
N2	H18	1.035042
C3	C5	1.416225
C3	C4	1.411884
C3	C6	1.405896
C4	C7	1.404611
C5	C8	1.362473
C5	H13	1.082361
C6	C10	1.373937
C6	H12	1.083178
C7	C9	1.365711
C7	H14	1.082321
C8	C9	1.413252
C8	H15	1.081304
C9	H16	1.081749
C10	C11	1.392200
C11	H17	1.081276
C19	C21	1.454656
C19	N20	1.146341
C21	H23	1.088502
C21	H22	1.088500
C21	H24	1.088495
C25	C27	1.451821
C25	N26	1.144802
C27	H28	1.088679
C27	H29	1.088627
C27	H30	1.088622

Total SCF energy

	Value	Units
Total Energy	-3241.50597100	Eh
Nuclear Repulsion	1286.72557856	Eh
Electronic Energy	-4528.23154956	Eh
One Electron Energy	-7023.03669634	Eh
Two Electron Energy	2494.80514678	Eh
Potential Energy	-6476.42883006	Eh
Kinetic Energy	3234.92285906	Eh
Virial Ratio	2.00203501
Dispersion correction	-0.009716337	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	63.39626	-61.52660	1.86966
y	29.58550	-26.87229	2.71322
z	0.02523	-0.02407	0.00116
μ [Debye]			8.37527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3241.505971	Eh
Nuclear Repulsion	1286.72557856	Eh
Zero point vibrational energy	0.2338118	Eh
Dispersion correction	-0.009716337	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License