piperalin_CONF6_gas

Title:	piperalin_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465735
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_CONF6_gas
Cl	3.580827	0.341223	2.300673
Cl	4.478522	0.403300	-0.707712
O	-1.972765	1.738035	-0.188403
O	-1.448885	2.025352	1.972245
N	-2.610659	-1.000374	-0.720561
C	-2.085496	-2.135607	0.139869
C	-0.654980	-2.450482	-0.281884
C	-2.547786	-1.365863	-2.175599
C	-0.539012	-2.804677	-1.755933
C	-1.132742	-1.693029	-2.605008
C	-3.990705	-0.518184	-0.347449
C	-2.178107	-1.836445	1.624106
C	-4.017501	0.664579	0.613368
C	-3.365925	1.936292	0.092211
C	-1.104462	1.808536	0.847378
C	0.277021	1.500912	0.418235
C	1.190656	1.150332	1.406440
C	0.680280	1.534118	-0.915842
C	2.486474	0.799196	1.070139
C	1.980078	1.205219	-1.250038
C	2.885894	0.825202	-0.266872
H	-2.736502	-2.982055	-0.101561
H	-0.303751	-3.276464	0.338025
H	-0.010610	-1.596220	-0.042053
H	-2.944436	-0.520093	-2.736593
H	-3.221970	-2.212688	-2.318492
H	-1.059130	-3.745888	-1.955725
H	0.505671	-2.965907	-2.021120
H	-0.512186	-0.793979	-2.536018
H	-1.157819	-1.969077	-3.660025
H	-4.486603	-0.240407	-1.277866
H	-4.535636	-1.369832	0.059726
H	-1.599924	-0.957804	1.911955
H	-3.199545	-1.718943	1.980241
H	-1.758021	-2.684161	2.163704
H	-5.073387	0.887074	0.786783
H	-3.608830	0.408928	1.589727
H	-3.501551	2.746398	0.808768
H	-3.803950	2.246650	-0.856955
H	0.892505	1.148682	2.446391
H	0.001246	1.849070	-1.696184
H	2.308184	1.252390	-2.279178
H	-1.981094	-0.199475	-0.603047

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	1.709258
Cl2	C21	1.705522
O3	C14	1.434902
O3	C15	1.353426
O4	C15	1.196228
N5	C6	1.518186
N5	C8	1.501556
N5	H43	1.025476
N5	C11	1.508724
C6	C12	1.516916
C6	H22	1.094793
C6	C7	1.524270
C7	C9	1.520435
C7	H24	1.096583
C7	H23	1.090823
C8	H25	1.089666
C8	H26	1.091813
C8	C10	1.514523
C9	H27	1.093763
C9	H28	1.089808
C9	C10	1.519607
C10	H30	1.090822
C10	H29	1.094596
C11	H31	1.090298
C11	C13	1.524079
C11	H32	1.089975
C12	H35	1.089156
C12	H34	1.088106
C12	H33	1.090487
C13	C14	1.520990
C13	H37	1.088874
C13	H36	1.092919
C14	H38	1.090009
C14	H39	1.090460
C15	C16	1.478949
C16	C17	1.390750
C16	C18	1.394088
C17	C19	1.384030
C17	H40	1.081848
C18	C20	1.381787
C18	H41	1.081303
C19	C21	1.395640
C20	H42	1.081207
C20	C21	1.389795

Total SCF energy

	Value	Units
Total Energy	-1748.46296286	Eh
Nuclear Repulsion	2093.51010022	Eh
Electronic Energy	-3841.97306309	Eh
One Electron Energy	-6536.01387815	Eh
Two Electron Energy	2694.04081506	Eh
Potential Energy	-3491.85787958	Eh
Kinetic Energy	1743.39491671	Eh
Virial Ratio	2.00290700

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-50.45370	46.04396	-4.40974
y	-18.73939	16.82534	-1.91405
z	-12.80921	10.85505	-1.95416
μ [Debye]			13.18998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.46296286	Eh
Dispersion correction	-0.02641133	Eh
Final Single Point Energy	-1748.4893742	Eh
Nuclear Repulsion	2093.51010022	Eh

Report data

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