piperalin_CONF86_gas

Title:	piperalin_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435186
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H21Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
piperalin_CONF86_gas
Cl	4.676797	-2.975100	-0.518376
Cl	5.585568	-0.052966	0.208514
O	-0.994791	-0.631915	0.788193
O	-0.549101	-2.714511	0.095880
N	-3.419494	1.660476	-0.376462
C	-4.874708	1.756256	-0.422103
C	-5.352665	2.661974	0.714359
C	-2.743629	2.937436	-0.481701
C	-4.687686	4.032016	0.668823
C	-3.173820	3.869821	0.641134
C	-2.852736	0.608556	-1.192705
C	-5.450574	2.195924	-1.773986
C	-3.025822	-0.773813	-0.568351
C	-2.404773	-0.889045	0.809967
C	-0.187145	-1.608295	0.396857
C	1.237687	-1.179328	0.370989
C	2.185380	-2.123681	-0.001514
C	1.643943	0.112280	0.691113
C	3.526371	-1.788248	-0.054519
C	2.983719	0.449109	0.637445
C	3.929925	-0.494968	0.266442
H	-5.267652	0.755068	-0.218609
H	-5.112563	2.179887	1.666240
H	-6.440233	2.757538	0.673726
H	-2.903985	3.435130	-1.453449
H	-1.668422	2.757891	-0.408094
H	-4.993841	4.629566	1.530041
H	-5.017064	4.585076	-0.215765
H	-2.680980	4.837096	0.522497
H	-2.835962	3.449970	1.592647
H	-3.254320	0.588357	-2.216919
H	-1.784821	0.807828	-1.307572
H	-5.142979	1.532569	-2.582986
H	-6.540730	2.175200	-1.741952
H	-5.153177	3.207234	-2.052289
H	-4.086792	-1.019542	-0.467543
H	-2.612217	-1.530995	-1.237520
H	-2.598901	-1.870875	1.244087
H	-2.812519	-0.123682	1.467733
H	1.873381	-3.128515	-0.251360
H	0.921612	0.860930	0.982515
H	3.305951	1.451198	0.883542

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.716759
Cl2	C21	1.714606
O3	C15	1.326180
O3	C14	1.433401
O4	C15	1.202212
N5	C8	1.448619
N5	C6	1.459077
N5	C11	1.447067
C6	H22	1.094620
C6	C12	1.533792
C6	C7	1.529808
C7	H23	1.093679
C7	C9	1.523577
C7	H24	1.092514
C8	H26	1.092577
C8	C10	1.521566
C8	H25	1.103498
C9	H27	1.092013
C9	H28	1.094011
C9	C10	1.522782
C10	H30	1.093526
C10	H29	1.092056
C11	H31	1.100315
C11	C13	1.526670
C11	H32	1.092404
C12	H35	1.090250
C12	H34	1.090823
C12	H33	1.090475
C13	H36	1.093710
C13	H37	1.091870
C13	C14	1.516160
C14	H38	1.090934
C14	H39	1.088436
C15	C16	1.488230
C16	C17	1.388770
C16	C18	1.391321
C17	C19	1.383323
C17	H40	1.081415
C18	C20	1.382510
C18	H41	1.080349
C19	C21	1.392280
C20	H42	1.081009
C20	C21	1.387166

Total SCF energy

	Value	Units
Total Energy	-1748.06902255	Eh
Nuclear Repulsion	1907.83064371	Eh
Electronic Energy	-3655.89966626	Eh
One Electron Energy	-6187.51935594	Eh
Two Electron Energy	2531.61968969	Eh
Potential Energy	-3491.12377653	Eh
Kinetic Energy	1743.05475398	Eh
Virial Ratio	2.00287671
Dispersion correction	-0.020266735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-74.34391	73.26988	-1.07403
y	33.72867	-32.55442	1.17425
z	-3.08156	3.17740	0.09584
μ [Debye]			4.05222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06902255	Eh
Final Single Point Energy	-1748.08928929
Nuclear Repulsion	1907.83064371	Eh
Dispersion correction	-0.020266735	Eh

Report data

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