piperalin_CONF27_octanol

Title:	piperalin_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435125
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_CONF27_octanol
Cl	3.455106	-3.342293	1.147681
Cl	5.373470	-0.915906	1.704095
O	-0.514246	-1.106488	-1.323281
O	-0.094897	1.079725	-1.590763
N	-3.420885	1.010093	-0.436665
C	-2.928223	2.142447	0.345315
C	-3.154640	3.430938	-0.444590
C	-4.829386	1.113663	-0.773601
C	-4.615535	3.613506	-0.838136
C	-5.113961	2.376238	-1.572418
C	-3.068418	-0.282239	0.116222
C	-3.492089	2.235689	1.765891
C	-2.892878	-1.357002	-0.952344
C	-1.802984	-1.065923	-1.961270
C	0.211096	-0.014783	-1.182519
C	1.482949	-0.277237	-0.456464
C	1.835846	-1.552976	-0.029741
C	2.337486	0.792198	-0.207276
C	3.033108	-1.754251	0.635151
C	3.530026	0.592240	0.460881
C	3.883919	-0.680912	0.882307
H	-1.846528	2.003846	0.440808
H	-2.539925	3.396875	-1.349673
H	-2.802434	4.283433	0.141871
H	-5.474673	1.088973	0.121261
H	-5.114463	0.242959	-1.368729
H	-4.729665	4.501930	-1.463854
H	-5.228354	3.786362	0.051876
H	-6.186535	2.446176	-1.768720
H	-4.617498	2.302551	-2.544817
H	-2.132759	-0.179784	0.673818
H	-3.808130	-0.640645	0.848994
H	-3.283557	1.330262	2.339061
H	-3.027653	3.066047	2.301484
H	-4.570764	2.396729	1.791324
H	-2.698739	-2.316105	-0.464065
H	-3.819934	-1.493214	-1.515846
H	-1.962821	-0.107123	-2.451572
H	-1.775505	-1.840395	-2.728338
H	1.188263	-2.399374	-0.209838
H	2.076873	1.789862	-0.532389
H	4.190843	1.425952	0.654545

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	1.721234
Cl2	C21	1.717358
O3	C14	1.438583
O3	C15	1.318239
O4	C15	1.207577
N5	C11	1.449151
N5	C8	1.451939
N5	C6	1.461655
C6	C12	1.531233
C6	C7	1.528209
C6	H22	1.094711
C7	H24	1.093039
C7	C9	1.523950
C7	H23	1.094628
C8	H26	1.092507
C8	H25	1.103532
C8	C10	1.520917
C9	H27	1.092633
C9	C10	1.522639
C9	H28	1.094325
C10	H29	1.092630
C10	H30	1.094287
C11	H32	1.101174
C11	C13	1.525701
C11	H31	1.094015
C12	H34	1.091813
C12	H35	1.090926
C12	H33	1.091699
C13	H36	1.093611
C13	H37	1.093399
C13	C14	1.513449
C14	H39	1.090392
C14	H38	1.088688
C15	C16	1.487833
C16	C17	1.390733
C16	C18	1.391409
C17	C19	1.384207
C17	H40	1.080828
C18	H41	1.081180
C18	C20	1.381510
C19	C21	1.391769
C20	H42	1.081324
C20	C21	1.386995

Solvation input


CPCM Dielectric	-0.01727480Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1748.08813712	Eh
Nuclear Repulsion	1946.48225127	Eh
Electronic Energy	-3694.57038839	Eh
One Electron Energy	-6265.56609514	Eh
Two Electron Energy	2570.99570675	Eh
Potential Energy	-3491.09843807	Eh
Kinetic Energy	1743.01030095	Eh
Virial Ratio	2.00291326
Dispersion correction	-0.021126214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.93789	65.88235	-1.05554
y	29.26111	-29.51059	-0.24949
z	-9.98992	10.09269	0.10277
μ [Debye]			2.76923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08813712	Eh
Final Single Point Energy	-1748.10926334
CPCM Dielectric	-0.0172748	Eh
Nuclear Repulsion	1946.48225127	Eh
Dispersion correction	-0.021126214	Eh

Report data

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