piperalin_CONF245_water

Title:	piperalin_CONF245_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435044
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_CONF245_water
Cl	4.270265	-1.659389	1.906139
Cl	4.798259	0.888250	0.151415
O	-1.318759	-1.449326	-0.941991
O	-0.752489	-2.779342	0.765043
N	-3.426801	0.994128	-0.895907
C	-2.535880	1.527592	0.139415
C	-1.617801	2.584471	-0.476796
C	-4.222720	2.034042	-1.533353
C	-2.395996	3.704383	-1.151908
C	-3.356737	3.107854	-2.169875
C	-4.287942	-0.081737	-0.441902
C	-3.238272	2.059903	1.392174
C	-3.578308	-1.335687	0.049033
C	-2.652905	-1.987127	-0.968087
C	-0.487396	-1.896460	-0.018950
C	0.823562	-1.197741	-0.034580
C	1.819792	-1.677904	0.808350
C	1.069189	-0.079649	-0.826126
C	3.047806	-1.045964	0.862012
C	2.293783	0.559767	-0.762692
C	3.284547	0.081137	0.080715
H	-1.893754	0.707061	0.468579
H	-0.974305	2.106683	-1.221112
H	-0.956238	2.978507	0.298016
H	-4.928981	2.506379	-0.830819
H	-4.838704	1.562493	-2.303148
H	-1.710740	4.404962	-1.634061
H	-2.955229	4.281451	-0.409260
H	-4.000651	3.876980	-2.601614
H	-2.788113	2.670918	-2.996198
H	-4.988686	0.243040	0.343533
H	-4.916377	-0.370109	-1.289812
H	-2.497077	2.459497	2.086186
H	-3.949083	2.858927	1.179553
H	-3.777075	1.272589	1.921297
H	-3.054799	-1.161329	0.992243
H	-4.358949	-2.062776	0.284819
H	-3.003758	-1.811144	-1.984127
H	-2.608519	-3.065858	-0.820298
H	1.641431	-2.547683	1.425447
H	0.312128	0.309295	-1.491385
H	2.481087	1.435920	-1.367627

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	1.720726
Cl2	C21	1.716902
O3	C15	1.320264
O3	C14	1.438700
O4	C15	1.210124
N5	C11	1.450920
N5	C8	1.456450
N5	C6	1.466361
C6	C12	1.531703
C6	C7	1.529568
C6	H22	1.092678
C7	H24	1.092366
C7	H23	1.093789
C7	C9	1.521699
C8	H25	1.102479
C8	H26	1.092877
C8	C10	1.519263
C9	H27	1.092180
C9	C10	1.521554
C9	H28	1.094201
C10	H29	1.092052
C10	H30	1.094101
C11	C13	1.522166
C11	H31	1.101558
C11	H32	1.094093
C12	H33	1.091191
C12	H35	1.090937
C12	H34	1.090367
C13	H36	1.092752
C13	H37	1.092545
C13	C14	1.521604
C14	H38	1.089222
C14	H39	1.089712
C15	C16	1.485619
C16	C18	1.391764
C16	C17	1.390526
C17	C19	1.382117
C17	H40	1.081266
C18	H41	1.080272
C18	C20	1.382934
C19	C21	1.391700
C20	H42	1.081052
C20	C21	1.386375

Solvation input


CPCM Dielectric	-0.02133084Eh
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	-1748.07544392	Eh
Nuclear Repulsion	1987.53201690	Eh
Electronic Energy	-3735.60746082	Eh
One Electron Energy	-6347.12948579	Eh
Two Electron Energy	2611.52202497	Eh
Potential Energy	-3491.09198766	Eh
Kinetic Energy	1743.01654374	Eh
Virial Ratio	2.00290238
Dispersion correction	-0.022348090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.33185	60.79258	-1.53928
y	21.29747	-20.22670	1.07076
z	-11.42492	10.49491	-0.93001
μ [Debye]			5.32008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07544392	Eh
Final Single Point Energy	-1748.09779201
CPCM Dielectric	-0.02133084	Eh
Nuclear Repulsion	1987.5320169	Eh
Dispersion correction	-0.022348090	Eh

Report data

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