piperalin_CONF14_gas

Title:	piperalin_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435250
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_CONF14_gas
Cl	2.901705	-0.277462	-2.157782
Cl	4.556990	0.607687	0.365934
O	-1.400563	-2.276620	-0.030032
O	-1.478842	-1.664172	2.120468
N	-2.413696	0.493071	-0.617296
C	-2.739513	1.324626	0.543436
C	-1.506252	2.137315	0.940834
C	-1.938630	1.260407	-1.756360
C	-0.985771	2.989940	-0.207894
C	-0.719529	2.102407	-1.414122
C	-3.460038	-0.430776	-1.015068
C	-3.976439	2.216677	0.378629
C	-3.757063	-1.533467	-0.001050
C	-2.765730	-2.686658	-0.013431
C	-0.907402	-1.715712	1.062791
C	0.460093	-1.174075	0.851398
C	1.004560	-1.029824	-0.416995
C	1.188743	-0.766117	1.962970
C	2.265065	-0.478798	-0.574725
C	2.450520	-0.225776	1.808229
C	2.994268	-0.076796	0.540135
H	-2.942061	0.648832	1.377829
H	-0.721650	1.445564	1.258283
H	-1.748587	2.756642	1.807614
H	-2.723934	1.909859	-2.181832
H	-1.673514	0.554913	-2.548755
H	-0.074366	3.512071	0.090661
H	-1.712082	3.766301	-0.467543
H	-0.438078	2.697065	-2.286025
H	0.122054	1.440951	-1.196267
H	-4.401130	0.087835	-1.258138
H	-3.143294	-0.899974	-1.952160
H	-4.130176	2.806201	1.283411
H	-3.893330	2.916178	-0.453779
H	-4.884802	1.633294	0.224419
H	-3.863637	-1.129717	1.005410
H	-4.730132	-1.969070	-0.245592
H	-2.876457	-3.261166	-0.933584
H	-2.950106	-3.359750	0.827338
H	0.446345	-1.326527	-1.292862
H	0.762041	-0.869315	2.950877
H	3.021969	0.089392	2.669955

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	1.718114
Cl2	C21	1.714924
O3	C15	1.323664
O3	C14	1.425513
O4	C15	1.203279
N5	C11	1.451395
N5	C8	1.453258
N5	C6	1.464561
C6	C7	1.529484
C6	C12	1.533917
C6	H22	1.092673
C7	H23	1.093112
C7	C9	1.522316
C7	H24	1.092520
C8	H26	1.093571
C8	H25	1.104317
C8	C10	1.520624
C9	H27	1.091978
C9	C10	1.521048
C9	H28	1.094386
C10	H29	1.092267
C10	H30	1.092358
C11	H32	1.094813
C11	H31	1.101678
C11	C13	1.527214
C12	H33	1.090781
C12	H34	1.090464
C12	H35	1.090523
C13	H37	1.093807
C13	H36	1.089648
C13	C14	1.520771
C14	H39	1.092676
C14	H38	1.090413
C15	C16	1.485968
C16	C18	1.390307
C16	C17	1.387830
C17	C19	1.384695
C17	H40	1.080176
C18	C20	1.381302
C18	H41	1.081057
C19	C21	1.391494
C20	H42	1.080952
C20	C21	1.387775

Total SCF energy

	Value	Units
Total Energy	-1748.06585060	Eh
Nuclear Repulsion	2097.50364397	Eh
Electronic Energy	-3845.56949458	Eh
One Electron Energy	-6567.26979266	Eh
Two Electron Energy	2721.70029808	Eh
Potential Energy	-3491.12458264	Eh
Kinetic Energy	1743.05873204	Eh
Virial Ratio	2.00287260
Dispersion correction	-0.026161978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.61965	48.80656	-0.81309
y	12.52699	-12.55382	-0.02684
z	1.59436	-1.82555	-0.23118
μ [Debye]			2.14971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.0658506	Eh
Final Single Point Energy	-1748.09201258
Nuclear Repulsion	2097.50364397	Eh
Dispersion correction	-0.026161978	Eh

Report data

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