piperalin_CONF11_water

Title:	piperalin_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435084
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_water
Cl	3.746782	-0.227213	-1.708928
Cl	4.396353	0.825252	1.175033
O	-1.596359	-2.005459	1.055111
O	-1.043924	-2.326375	-1.094970
N	-2.542060	0.412673	-0.439815
C	-2.623305	1.409678	0.632599
C	-1.323619	2.214258	0.686108
C	-2.249985	0.995124	-1.740318
C	-0.990806	2.866256	-0.647608
C	-0.960407	1.799874	-1.731488
C	-3.701818	-0.461912	-0.525705
C	-3.847198	2.328733	0.565733
C	-3.928312	-1.347568	0.693413
C	-2.939960	-2.482094	0.869564
C	-0.795502	-1.904800	0.012228
C	0.496331	-1.252856	0.351610
C	1.419393	-1.077083	-0.672539
C	0.796237	-0.800275	1.632881
C	2.622188	-0.442254	-0.424338
C	1.999701	-0.165369	1.881419
C	2.913418	0.020409	0.855311
H	-2.687282	0.862013	1.577074
H	-0.505537	1.544675	0.966996
H	-1.401474	2.961601	1.479256
H	-3.072590	1.633387	-2.105888
H	-2.161869	0.179293	-2.462696
H	-0.030081	3.382402	-0.586825
H	-1.736115	3.627817	-0.896322
H	-0.811079	2.244929	-2.717870
H	-0.115814	1.126652	-1.555302
H	-4.627056	0.101631	-0.720430
H	-3.569364	-1.106036	-1.399386
H	-3.812013	3.051580	1.382397
H	-3.905713	2.892451	-0.366252
H	-4.780719	1.774935	0.672935
H	-3.990537	-0.756996	1.610099
H	-4.907369	-1.820924	0.582206
H	-2.983922	-3.175110	0.029144
H	-3.169003	-3.042622	1.775009
H	1.201002	-1.424220	-1.673083
H	0.099182	-0.922884	2.449018
H	2.228224	0.191334	2.876093

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	1.720792
Cl2	C21	1.717292
O3	C14	1.437662
O3	C15	1.318753
O4	C15	1.210507
N5	C8	1.454601
N5	C6	1.466524
N5	C11	1.455100
C6	C12	1.532008
C6	H22	1.093647
C6	C7	1.529508
C7	H24	1.092551
C7	H23	1.093845
C7	C9	1.521402
C8	H26	1.093240
C8	H25	1.103494
C8	C10	1.520103
C9	H27	1.092288
C9	C10	1.520819
C9	H28	1.094221
C10	H29	1.092393
C10	H30	1.094352
C11	C13	1.523790
C11	H32	1.093507
C11	H31	1.100711
C12	H33	1.091186
C12	H35	1.090709
C12	H34	1.090779
C13	C14	1.514932
C13	H36	1.092227
C13	H37	1.093154
C14	H39	1.089258
C14	H38	1.090188
C15	C16	1.486285
C16	C18	1.391556
C16	C17	1.389900
C17	C19	1.382508
C17	H40	1.081336
C18	C20	1.383186
C18	H41	1.080277
C19	C21	1.391536
C20	C21	1.386467
C20	H42	1.081127

Solvation input


CPCM Dielectric	-0.01991995Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1748.07229562	Eh
Nuclear Repulsion	2087.62349479	Eh
Electronic Energy	-3835.69579041	Eh
One Electron Energy	-6548.17045043	Eh
Two Electron Energy	2712.47466002	Eh
Potential Energy	-3491.09908196	Eh
Kinetic Energy	1743.02678634	Eh
Virial Ratio	2.00289468
Dispersion correction	-0.025877106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.38174	51.70913	-1.67262
y	12.07489	-11.69126	0.38363
z	1.34126	0.19770	1.53896
μ [Debye]			5.85895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07229562	Eh
Final Single Point Energy	-1748.09817272
CPCM Dielectric	-0.01991995	Eh
Nuclear Repulsion	2087.62349479	Eh
Dispersion correction	-0.025877106	Eh

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