piperalin_CONF3_gas

Title:	piperalin_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465734
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H22Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
piperalin_CONF3_gas
Cl	3.591361	1.864409	-1.787723
Cl	4.532005	-0.032774	0.528392
O	-1.909045	1.357084	1.157768
O	-1.441520	2.813532	-0.475912
N	-2.541865	-1.159714	-0.123676
C	-2.479616	-2.618139	0.298163
C	-1.039677	-3.108872	0.182905
C	-1.983607	-0.968396	-1.506362
C	-0.452354	-2.924038	-1.206854
C	-0.556690	-1.466665	-1.619974
C	-3.918856	-0.567609	-0.006860
C	-3.011324	-2.818377	1.709086
C	-3.974890	0.951598	-0.092867
C	-3.302542	1.678619	1.061728
C	-1.068582	1.998767	0.318195
C	0.322116	1.512953	0.446678
C	1.217816	1.886261	-0.549567
C	0.746314	0.681495	1.482391
C	2.517307	1.411287	-0.537873
C	2.047603	0.216678	1.501657
C	2.936071	0.567011	0.491767
H	-3.110676	-3.148340	-0.421951
H	-1.030441	-4.162234	0.465700
H	-0.422484	-2.589617	0.925820
H	-2.049383	0.089897	-1.750726
H	-2.648274	-1.511013	-2.181958
H	-0.982205	-3.558526	-1.923130
H	0.588412	-3.247130	-1.217771
H	0.104820	-0.847750	-1.007216
H	-0.237980	-1.321210	-2.652955
H	-4.521405	-1.026210	-0.792207
H	-4.326764	-0.884663	0.949659
H	-2.777839	-3.833994	2.024781
H	-2.532001	-2.146430	2.424321
H	-4.090492	-2.711559	1.796239
H	-3.619484	1.330684	-1.051227
H	-5.036483	1.210156	-0.062129
H	-3.728124	1.369217	2.016987
H	-3.443042	2.754984	0.962084
H	0.899523	2.547719	-1.344166
H	0.082966	0.415213	2.293862
H	2.391102	-0.413740	2.310115
H	-1.940044	-0.636912	0.521422

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.709104
Cl2	C21	1.705312
O3	C14	1.433333
O3	C15	1.350192
O4	C15	1.197301
N5	C6	1.519482
N5	C8	1.503355
N5	H43	1.025506
N5	C11	1.503442
C6	C12	1.521023
C6	H22	1.094493
C6	C7	1.525624
C7	H24	1.096575
C7	H23	1.090702
C7	C9	1.520047
C8	H26	1.092083
C8	H25	1.088129
C8	C10	1.515675
C9	H28	1.089817
C9	C10	1.518384
C9	H27	1.093786
C10	H29	1.093674
C10	H30	1.090772
C11	H32	1.087125
C11	C13	1.522671
C11	H31	1.090940
C12	H33	1.088879
C12	H35	1.087938
C12	H34	1.092165
C13	H37	1.093058
C13	H36	1.090171
C13	C14	1.521085
C14	H39	1.090060
C14	H38	1.090582
C15	C16	1.478704
C16	C18	1.394262
C16	C17	1.390734
C17	C19	1.383623
C17	H40	1.081769
C18	C20	1.381948
C18	H41	1.081398
C19	C21	1.395824
C20	C21	1.389959
C20	H42	1.081214

Total SCF energy

	Value	Units
Total Energy	-1748.46463601	Eh
Nuclear Repulsion	2085.37479704	Eh
Electronic Energy	-3833.83943305	Eh
One Electron Energy	-6519.76247575	Eh
Two Electron Energy	2685.92304270	Eh
Potential Energy	-3491.85371371	Eh
Kinetic Energy	1743.38907770	Eh
Virial Ratio	2.00291132

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-51.41884	47.02528	-4.39356
y	-26.06386	23.28338	-2.78048
z	4.35870	-3.84083	0.51787
μ [Debye]			13.28138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.46463601	Eh
Dispersion correction	-0.02598763	Eh
Final Single Point Energy	-1748.49062364	Eh
Nuclear Repulsion	2085.37479704	Eh

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