piperalin_CONF165_octanol

Title:	piperalin_CONF165_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435162
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_CONF165_octanol
Cl	3.590628	0.461061	2.319375
Cl	5.537795	-0.668090	0.126404
O	-0.948905	-1.695440	1.028749
O	-0.715156	-2.827146	-0.886643
N	-3.653846	1.487469	-0.251084
C	-3.478496	1.441359	-1.705382
C	-4.493391	2.374589	-2.367321
C	-3.523169	2.828501	0.296287
C	-4.397247	3.800044	-1.841644
C	-4.522448	3.791165	-0.325285
C	-2.824591	0.549405	0.484111
C	-2.052409	1.714627	-2.192606
C	-3.093016	-0.907326	0.127155
C	-2.375544	-1.880077	1.042264
C	-0.253702	-2.161521	0.008761
C	1.182091	-1.781836	0.078991
C	1.668984	-0.935883	1.069203
C	2.049735	-2.279056	-0.888342
C	3.009501	-0.591383	1.087932
C	3.388243	-1.937411	-0.867862
C	3.873333	-1.090785	0.117917
H	-3.735459	0.428399	-2.027403
H	-5.499837	1.990473	-2.174799
H	-4.350558	2.347891	-3.450457
H	-2.504291	3.234949	0.178685
H	-3.699903	2.770769	1.373704
H	-5.176772	4.421379	-2.289018
H	-3.442076	4.248656	-2.131766
H	-4.363189	4.790354	0.087073
H	-5.535808	3.488876	-0.043745
H	-1.750988	0.770629	0.375742
H	-3.049110	0.684164	1.547084
H	-1.346267	0.969310	-1.821797
H	-2.015353	1.669640	-3.282515
H	-1.677537	2.695032	-1.895087
H	-4.162796	-1.111134	0.229140
H	-2.835203	-1.121652	-0.911222
H	-2.622459	-2.912733	0.790617
H	-2.656932	-1.712801	2.081690
H	1.016057	-0.533998	1.831104
H	1.687046	-2.937900	-1.665087
H	4.058645	-2.326943	-1.621601

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	1.720988
Cl2	C21	1.717317
O3	C15	1.319437
O3	C14	1.438601
O4	C15	1.207371
N5	C6	1.465557
N5	C11	1.451943
N5	C8	1.454324
C6	H22	1.093533
C6	C7	1.529409
C6	C12	1.531596
C7	H23	1.094323
C7	C9	1.522334
C7	H24	1.092839
C8	H25	1.103242
C8	C10	1.520405
C8	H26	1.093341
C9	C10	1.521545
C9	H28	1.094429
C9	H27	1.092639
C10	H29	1.092603
C10	H30	1.094323
C11	H32	1.094751
C11	C13	1.523658
C11	H31	1.101502
C12	H35	1.090981
C12	H34	1.091466
C12	H33	1.091620
C13	H36	1.093786
C13	H37	1.091160
C13	C14	1.516059
C14	H39	1.089755
C14	H38	1.091179
C15	C16	1.486807
C16	C17	1.390403
C16	C18	1.391318
C17	C19	1.384203
C17	H40	1.080888
C18	C20	1.381573
C18	H41	1.081181
C19	C21	1.391595
C20	H42	1.081340
C20	C21	1.387029

Solvation input


CPCM Dielectric	-0.01704023Eh
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	-1748.08814334	Eh
Nuclear Repulsion	1923.30326067	Eh
Electronic Energy	-3671.39140401	Eh
One Electron Energy	-6218.52166834	Eh
Two Electron Energy	2547.13026433	Eh
Potential Energy	-3491.09641229	Eh
Kinetic Energy	1743.00826895	Eh
Virial Ratio	2.00291443
Dispersion correction	-0.020035238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.71728	62.21062	-0.50666
y	20.80350	-20.58806	0.21544
z	-17.18311	17.32047	0.13736
μ [Debye]			1.44232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08814334	Eh
Final Single Point Energy	-1748.10817858
CPCM Dielectric	-0.01704023	Eh
Nuclear Repulsion	1923.30326067	Eh
Dispersion correction	-0.020035238	Eh

Report data

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