piperalin_CONF11_gas

Title:	piperalin_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435257
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_CONF11_gas
Cl	3.797586	-0.314771	-1.709027
Cl	4.473793	0.724615	1.181163
O	-1.582474	-1.970738	1.059326
O	-1.053153	-2.260118	-1.103445
N	-2.577184	0.429770	-0.433908
C	-2.666008	1.426776	0.631687
C	-1.362967	2.225432	0.695560
C	-2.261292	0.992804	-1.735496
C	-1.012839	2.869828	-0.637865
C	-0.970180	1.794715	-1.712685
C	-3.716727	-0.464492	-0.522728
C	-3.888255	2.349798	0.554171
C	-3.924128	-1.358349	0.696032
C	-2.904764	-2.470108	0.866708
C	-0.790994	-1.858630	-0.001370
C	0.509471	-1.224521	0.343485
C	1.441640	-1.079923	-0.675451
C	0.818894	-0.777073	1.623231
C	2.665397	-0.483737	-0.428620
C	2.041493	-0.180795	1.872281
C	2.968040	-0.027505	0.851197
H	-2.736123	0.880285	1.576788
H	-0.553958	1.548575	0.982309
H	-1.440878	2.976410	1.485668
H	-3.077290	1.625897	-2.126591
H	-2.155896	0.163542	-2.438535
H	-0.052010	3.384125	-0.568372
H	-1.751020	3.634157	-0.900600
H	-0.800664	2.230999	-2.699583
H	-0.133978	1.118927	-1.515399
H	-4.655658	0.077844	-0.719930
H	-3.562710	-1.107250	-1.393352
H	-3.872676	3.061105	1.381184
H	-3.925058	2.927406	-0.370176
H	-4.825737	1.797565	0.629043
H	-3.995667	-0.769511	1.613821
H	-4.897102	-1.847171	0.588882
H	-2.931722	-3.150686	0.014086
H	-3.129860	-3.047977	1.764315
H	1.206961	-1.430511	-1.671197
H	0.108447	-0.883708	2.430041
H	2.285329	0.171931	2.864685

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	1.717511
Cl2	C21	1.715183
O3	C14	1.426507
O3	C15	1.328189
O4	C15	1.201869
N5	C8	1.452903
N5	C6	1.461986
N5	C11	1.451259
C6	C12	1.533579
C6	H22	1.093976
C6	C7	1.529656
C7	H24	1.092844
C7	H23	1.093095
C7	C9	1.521794
C8	H26	1.092267
C8	H25	1.104362
C8	C10	1.520050
C9	H27	1.092027
C9	C10	1.520831
C9	H28	1.094596
C10	H29	1.092267
C10	H30	1.093090
C11	C13	1.525572
C11	H32	1.093090
C11	H31	1.102093
C12	H33	1.090940
C12	H35	1.090614
C12	H34	1.090597
C13	C14	1.517973
C13	H36	1.092788
C13	H37	1.094124
C14	H39	1.091008
C14	H38	1.091273
C15	C16	1.487356
C16	C18	1.390576
C16	C17	1.388553
C17	C19	1.383454
C17	H40	1.081433
C18	C20	1.382867
C18	H41	1.080300
C19	C21	1.392003
C20	C21	1.387299
C20	H42	1.081082

Total SCF energy

	Value	Units
Total Energy	-1748.06713718	Eh
Nuclear Repulsion	2084.39542440	Eh
Electronic Energy	-3832.46256158	Eh
One Electron Energy	-6541.11782204	Eh
Two Electron Energy	2708.65526046	Eh
Potential Energy	-3491.12262313	Eh
Kinetic Energy	1743.05548594	Eh
Virial Ratio	2.00287521
Dispersion correction	-0.025762146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.94481	52.80164	-1.14317
y	12.58860	-12.38303	0.20557
z	1.34264	-0.45617	0.88646
μ [Debye]			3.71390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06713718	Eh
Final Single Point Energy	-1748.09289933
Nuclear Repulsion	2084.3954244	Eh
Dispersion correction	-0.025762146	Eh

Report data

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