piperalin_CONF138_gas

Title:	piperalin_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435251
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_CONF138_gas
Cl	3.604948	0.757497	-0.689229
Cl	5.620280	-0.744349	1.197102
O	-0.858075	-1.712040	0.210862
O	-0.518137	-3.387402	1.652052
N	-3.399557	1.418882	-1.090891
C	-2.785576	2.738743	-0.994484
C	-3.306437	3.620214	-2.129858
C	-4.847822	1.441754	-1.052788
C	-4.827900	3.698238	-2.144728
C	-5.413624	2.293457	-2.179329
C	-2.815983	0.434548	-0.207739
C	-2.930382	3.416670	0.372298
C	-2.886965	-0.976229	-0.787219
C	-2.251227	-2.019505	0.105067
C	-0.107857	-2.458016	1.010974
C	1.309391	-2.004830	1.026955
C	1.754558	-0.948309	0.241643
C	2.205772	-2.665542	1.860198
C	3.080963	-0.553712	0.289221
C	3.528888	-2.272268	1.909309
C	3.974010	-1.217009	1.125160
H	-1.713900	2.590047	-1.167393
H	-2.962763	3.197990	-3.078269
H	-2.867382	4.617514	-2.048380
H	-5.238373	1.801813	-0.084513
H	-5.217890	0.419912	-1.161585
H	-5.167046	4.277152	-3.006476
H	-5.191212	4.229317	-1.259555
H	-6.502893	2.322469	-2.103589
H	-5.170973	1.819913	-3.134823
H	-1.765698	0.695616	-0.058565
H	-3.274874	0.438503	0.796378
H	-2.397974	4.368890	0.381342
H	-3.968227	3.623180	0.635356
H	-2.506709	2.804235	1.169596
H	-3.927271	-1.276938	-0.936747
H	-2.419830	-0.984700	-1.774500
H	-2.374230	-3.021727	-0.312095
H	-2.706030	-2.020575	1.099578
H	1.077222	-0.422425	-0.415474
H	1.862877	-3.488667	2.471358
H	4.228008	-2.781984	2.557218

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	1.717904
Cl2	C21	1.714289
O3	C15	1.326456
O3	C14	1.430594
O4	C15	1.201278
N5	C8	1.448947
N5	C11	1.445486
N5	C6	1.458869
C6	C12	1.532530
C6	C7	1.528843
C6	H22	1.095672
C7	H24	1.092710
C7	C9	1.523535
C7	H23	1.093558
C8	C10	1.521389
C8	H26	1.092222
C8	H25	1.104413
C9	C10	1.522393
C9	H27	1.092141
C9	H28	1.094336
C10	H29	1.092284
C10	H30	1.093660
C11	C13	1.526803
C11	H32	1.104014
C11	H31	1.092478
C12	H35	1.090990
C12	H34	1.090398
C12	H33	1.090992
C13	H36	1.093170
C13	H37	1.092250
C13	C14	1.512865
C14	H38	1.092521
C14	H39	1.093572
C15	C16	1.488027
C16	C18	1.390803
C16	C17	1.389649
C17	C19	1.384673
C17	H40	1.080343
C18	C20	1.381200
C18	H41	1.081031
C19	C21	1.391506
C20	C21	1.388018
C20	H42	1.080909

Total SCF energy

	Value	Units
Total Energy	-1748.06964694	Eh
Nuclear Repulsion	1891.96509484	Eh
Electronic Energy	-3640.03474178	Eh
One Electron Energy	-6155.66231967	Eh
Two Electron Energy	2515.62757789	Eh
Potential Energy	-3491.11792994	Eh
Kinetic Energy	1743.04828300	Eh
Virial Ratio	2.00288079
Dispersion correction	-0.019030612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.16911	66.44951	-0.71960
y	22.07582	-21.75584	0.31999
z	-11.50469	11.39601	-0.10868
μ [Debye]			2.02074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06964694	Eh
Final Single Point Energy	-1748.08867755
Nuclear Repulsion	1891.96509484	Eh
Dispersion correction	-0.019030612	Eh

Report data

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