3-Bromoquinoline_ACN_2c

Title:	3-Bromoquinoline_ACN_2c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/216814
Program:	Orca 5.0.1 - RELEASE
Author:	Haack, Alexander
Formula:	C13H13BrN3
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

30
3-Bromoquinoline_ACN_2c
Br	-1.071240	-2.810115	0.153330
N	1.759480	0.102889	0.031148
C	-0.308200	1.276323	0.018892
C	1.101061	1.297933	0.002014
C	-1.006245	2.508014	-0.010996
C	-0.971241	0.034964	0.064521
C	1.810191	2.509501	-0.043737
C	-0.309784	3.679283	-0.055201
C	1.102712	3.677882	-0.071638
C	-0.245706	-1.131217	0.092304
C	1.144668	-1.064385	0.074118
H	-2.056651	0.026385	0.076144
H	-2.088274	2.486642	0.001822
H	2.892275	2.502099	-0.056378
H	-0.837794	4.622898	-0.078242
H	1.632613	4.620602	-0.107117
H	1.772554	-1.944587	0.093475
H	2.793566	0.100207	0.018661
C	5.737435	-0.207940	0.005565
N	4.599143	-0.086059	-0.005515
C	7.180852	-0.364163	0.017944
H	7.629713	0.325608	-0.694704
H	7.563405	-0.152511	1.014926
H	7.440022	-1.384928	-0.257835
C	-5.311639	0.875636	0.035027
N	-4.165483	0.873632	0.044426
C	-6.765609	0.877383	0.022924
H	-7.135064	1.873305	0.260612
H	-7.126132	0.588231	-0.962601
H	-7.140614	0.171856	0.762168

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	1.871878
N2	C4	1.364732
N2	C11	1.319988
N2	H18	1.034165
C3	C5	1.416059
C3	C4	1.409528
C3	C6	1.408076
C4	C7	1.404584
C5	C8	1.363409
C5	H13	1.082316
C6	C10	1.373736
C6	H12	1.085506
C7	C9	1.366170
C7	H14	1.082183
C8	C9	1.412592
C8	H15	1.081543
C9	H16	1.082023
C10	C11	1.392098
C11	H17	1.081375
C19	C21	1.451899
C19	N20	1.144852
C21	H24	1.088662
C21	H22	1.088636
C21	H23	1.088631
C25	C27	1.454021
C25	N26	1.146196
C27	H30	1.088521
C27	H28	1.088510
C27	H29	1.088506

Total SCF energy

	Value	Units
Total Energy	-3241.50917842	Eh
Nuclear Repulsion	1332.00614605	Eh
Electronic Energy	-4573.51532447	Eh
One Electron Energy	-7113.71761475	Eh
Two Electron Energy	2540.20229028	Eh
Potential Energy	-6476.43721303	Eh
Kinetic Energy	3234.92803461	Eh
Virial Ratio	2.00203440
Dispersion correction	-0.010171618	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	15.08423	-12.97691	2.10732
y	39.38218	-38.00649	1.37569
z	-1.50884	1.44423	-0.06460
μ [Debye]			6.39881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3241.50917842	Eh
Final Single Point Energy	-3241.51946708
Nuclear Repulsion	1332.00614605	Eh
Zero point vibrational energy	0.23400926	Eh
Dispersion correction	-0.010171618	Eh


Total enthalpy	-3241.26573925	Eh
Final Gibbs free energy	-3241.33320569	Eh

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