piperalin_CONF8_water

Title:	piperalin_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435017
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_CONF8_water
Cl	3.627721	0.209348	-1.476723
Cl	4.113220	1.051689	1.508948
O	-1.661526	-2.136630	0.928039
O	-0.982108	-2.338357	-1.193133
N	-2.581961	0.468147	-0.192774
C	-2.233748	1.587572	0.684205
C	-0.904784	2.203208	0.242451
C	-2.652482	0.842087	-1.594953
C	-0.911695	2.604455	-1.226552
C	-1.333787	1.419933	-2.083048
C	-3.776086	-0.238362	0.247287
C	-3.324783	2.655527	0.819175
C	-3.826379	-1.697542	-0.197237
C	-2.971584	-2.643548	0.628462
C	-0.809745	-1.953253	-0.057954
C	0.422072	-1.248788	0.380774
C	1.360021	-0.923177	-0.591095
C	0.640388	-0.873563	1.703145
C	2.494458	-0.209759	-0.251805
C	1.782955	-0.173399	2.045357
C	2.708609	0.166436	1.070876
H	-2.078820	1.157103	1.680221
H	-0.103085	1.479373	0.409456
H	-0.682564	3.064207	0.877631
H	-3.462866	1.564831	-1.791731
H	-2.896193	-0.044378	-2.184443
H	0.078182	2.960014	-1.521404
H	-1.600237	3.439065	-1.389308
H	-1.433748	1.712054	-3.130669
H	-0.564106	0.643452	-2.042342
H	-3.818911	-0.202177	1.340157
H	-4.691537	0.261810	-0.103512
H	-4.255814	2.236196	1.202839
H	-3.006770	3.427736	1.521505
H	-3.553235	3.149180	-0.126400
H	-4.852713	-2.056418	-0.085591
H	-3.599694	-1.786388	-1.259821
H	-2.893353	-3.623140	0.151926
H	-3.417612	-2.788051	1.611124
H	1.202518	-1.210344	-1.621654
H	-0.071673	-1.111688	2.479634
H	1.952247	0.117902	3.072663

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	1.720570
Cl2	C21	1.717123
O3	C14	1.436302
O3	C15	1.315804
O4	C15	1.211051
N5	C6	1.464055
N5	C8	1.452897
N5	C11	1.455590
C6	H22	1.096063
C6	C12	1.532678
C6	C7	1.529804
C7	C9	1.522832
C7	H23	1.092954
C7	H24	1.092774
C8	H25	1.103541
C8	H26	1.092114
C8	C10	1.520230
C9	H27	1.092344
C9	C10	1.521460
C9	H28	1.094145
C10	H29	1.092171
C10	H30	1.094070
C11	H32	1.100583
C11	H31	1.094307
C11	C13	1.526217
C12	H34	1.091195
C12	H33	1.090805
C12	H35	1.090869
C13	H37	1.090121
C13	H36	1.092986
C13	C14	1.519006
C14	H39	1.088782
C14	H38	1.092157
C15	C16	1.485303
C16	C18	1.391805
C16	C17	1.389352
C17	H40	1.081353
C17	C19	1.382400
C18	C20	1.383039
C18	H41	1.080125
C19	C21	1.391714
C20	C21	1.386339
C20	H42	1.081145

Solvation input


CPCM Dielectric	-0.02014008Eh
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	-1748.07264988	Eh
Nuclear Repulsion	2102.18956172	Eh
Electronic Energy	-3850.26221160	Eh
One Electron Energy	-6577.26723822	Eh
Two Electron Energy	2727.00502662	Eh
Potential Energy	-3491.10221146	Eh
Kinetic Energy	1743.02956158	Eh
Virial Ratio	2.00289329
Dispersion correction	-0.026498740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.05955	49.37123	-1.68832
y	9.33169	-9.07615	0.25553
z	-1.68310	3.17996	1.49687
μ [Debye]			5.77181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07264988	Eh
Final Single Point Energy	-1748.09914862
CPCM Dielectric	-0.02014008	Eh
Nuclear Repulsion	2102.18956172	Eh
Dispersion correction	-0.026498740	Eh

Report data

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