piperalin_CONF251_octanol

Title:	piperalin_CONF251_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435131
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_CONF251_octanol
Cl	3.570159	0.464641	-1.231360
Cl	5.679171	-0.800826	0.724275
O	-0.894037	-1.610386	0.417013
O	-0.479673	-3.049483	2.072138
N	-3.797094	1.517020	-0.396286
C	-3.630512	1.697620	-1.840014
C	-4.738553	2.612967	-2.363259
C	-3.782291	2.770888	0.338955
C	-4.776747	3.950119	-1.636024
C	-4.876338	3.712600	-0.136192
C	-2.886101	0.558239	0.200665
C	-2.242465	2.178516	-2.273759
C	-3.008146	-0.845153	-0.381842
C	-2.304819	-1.885315	0.458813
C	-0.100729	-2.241946	1.258508
C	1.325259	-1.853471	1.100059
C	1.737794	-0.958380	0.119046
C	2.265044	-2.414300	1.959071
C	3.078072	-0.634463	-0.002261
C	3.601971	-2.086573	1.841342
C	4.013794	-1.195930	0.861337
H	-3.789321	0.720556	-2.305093
H	-5.700080	2.107203	-2.230347
H	-4.607966	2.758188	-3.438546
H	-2.807517	3.283891	0.277537
H	-3.934939	2.543198	1.397419
H	-5.621486	4.547389	-1.987618
H	-3.876359	4.530850	-1.859424
H	-4.805843	4.653507	0.415010
H	-5.852187	3.277591	0.101761
H	-1.837221	0.891473	0.155260
H	-3.133550	0.502075	1.265871
H	-1.459417	1.473337	-1.988247
H	-2.202641	2.273661	-3.360427
H	-1.975978	3.148851	-1.852541
H	-4.063710	-1.127708	-0.418862
H	-2.633456	-0.895460	-1.407366
H	-2.482267	-2.889809	0.068059
H	-2.659123	-1.854380	1.491603
H	1.028381	-0.507553	-0.560968
H	1.959930	-3.112368	2.726303
H	4.329184	-2.523323	2.511893

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	1.720716
Cl2	C21	1.717083
O3	C15	1.317695
O3	C14	1.437929
O4	C15	1.207356
N5	C11	1.451041
N5	C6	1.464485
N5	C8	1.453610
C6	H22	1.093697
C6	C7	1.529510
C6	C12	1.531689
C7	H24	1.092879
C7	C9	1.522598
C7	H23	1.094530
C8	H26	1.093385
C8	C10	1.519712
C8	H25	1.103236
C9	C10	1.521785
C9	H27	1.092673
C9	H28	1.094465
C10	H29	1.092748
C10	H30	1.094594
C11	H32	1.095011
C11	C13	1.524375
C11	H31	1.101479
C12	H35	1.090867
C12	H34	1.091552
C12	H33	1.091769
C13	H37	1.092988
C13	H36	1.093354
C13	C14	1.511061
C14	H38	1.092330
C14	H39	1.092311
C15	C16	1.486425
C16	C17	1.390597
C16	C18	1.391268
C17	C19	1.384190
C17	H40	1.081171
C18	C20	1.381535
C18	H41	1.081221
C19	C21	1.391626
C20	H42	1.081308
C20	C21	1.386814

Solvation input


CPCM Dielectric	-0.01748229Eh
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	-1748.08915818	Eh
Nuclear Repulsion	1897.94053401	Eh
Electronic Energy	-3646.02969218	Eh
One Electron Energy	-6167.61379933	Eh
Two Electron Energy	2521.58410715	Eh
Potential Energy	-3491.10318334	Eh
Kinetic Energy	1743.01402517	Eh
Virial Ratio	2.00291170
Dispersion correction	-0.019307085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.11665	64.57165	-0.54500
y	22.76216	-22.42690	0.33526
z	-9.56512	9.20616	-0.35896
μ [Debye]			1.86485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08915818	Eh
Final Single Point Energy	-1748.10846526
CPCM Dielectric	-0.01748229	Eh
Nuclear Repulsion	1897.94053401	Eh
Dispersion correction	-0.019307085	Eh

Report data

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