piperalin_CONF85_octanol

Title:	piperalin_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435093
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_CONF85_octanol
Cl	3.316441	1.303858	-0.393957
Cl	5.282068	-1.150363	-0.382409
O	-1.070903	-0.744359	1.457391
O	-0.824338	-2.956869	1.675387
N	-2.943696	1.075440	-0.628464
C	-4.323215	1.556290	-0.674865
C	-4.375045	2.982175	-0.123410
C	-2.016346	1.899831	-1.379633
C	-3.418332	3.913098	-0.857489
C	-2.013598	3.326092	-0.850440
C	-2.795712	-0.346125	-0.857005
C	-4.990059	1.462333	-2.051017
C	-3.204736	-1.189616	0.347553
C	-2.497361	-0.805151	1.631555
C	-0.377877	-1.864917	1.417259
C	1.031188	-1.644505	0.995762
C	1.478067	-0.400530	0.564039
C	1.906153	-2.725918	0.999357
C	2.786286	-0.243513	0.139395
C	3.213182	-2.568263	0.579789
C	3.657652	-1.328214	0.145506
H	-4.904623	0.926691	0.005773
H	-4.107828	2.957120	0.937734
H	-5.400238	3.357061	-0.179665
H	-2.225845	1.910986	-2.462379
H	-1.016193	1.473003	-1.270839
H	-3.423575	4.902274	-0.392690
H	-3.750003	4.060399	-1.890203
H	-1.332997	3.936230	-1.448920
H	-1.623088	3.322729	0.171940
H	-3.349629	-0.705312	-1.736802
H	-1.745925	-0.545239	-1.085508
H	-6.025263	1.802961	-1.989335
H	-4.493083	2.071019	-2.807645
H	-5.017240	0.436963	-2.422992
H	-4.277854	-1.103446	0.540683
H	-3.030433	-2.241943	0.110349
H	-2.752062	-1.485974	2.445065
H	-2.772141	0.201553	1.938505
H	0.819477	0.456690	0.546522
H	1.575848	-3.700883	1.330221
H	3.889664	-3.411889	0.586735

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	1.720432
Cl2	C21	1.717281
O3	C15	1.318160
O3	C14	1.438336
O4	C15	1.207608
N5	C6	1.461657
N5	C11	1.447404
N5	C8	1.450467
C6	C7	1.529685
C6	C12	1.532091
C6	H22	1.094394
C7	H23	1.094559
C7	H24	1.093035
C7	C9	1.523414
C8	H25	1.102884
C8	C10	1.521274
C8	H26	1.092851
C9	H28	1.094624
C9	H27	1.092948
C9	C10	1.522466
C10	H29	1.092550
C10	H30	1.094427
C11	C13	1.526348
C11	H31	1.099946
C11	H32	1.092663
C12	H34	1.090857
C12	H33	1.091549
C12	H35	1.091095
C13	H36	1.093758
C13	C14	1.515537
C13	H37	1.092721
C14	H38	1.090959
C14	H39	1.087739
C15	C16	1.487180
C16	C18	1.391054
C16	C17	1.390525
C17	C19	1.384346
C17	H40	1.081145
C18	H41	1.081263
C18	C20	1.381744
C19	C21	1.391363
C20	C21	1.387039
C20	H42	1.081379

Solvation input


CPCM Dielectric	-0.01607387Eh
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	-1748.08666707	Eh
Nuclear Repulsion	1963.72011530	Eh
Electronic Energy	-3711.80678237	Eh
One Electron Energy	-6299.47130625	Eh
Two Electron Energy	2587.66452388	Eh
Potential Energy	-3491.10700598	Eh
Kinetic Energy	1743.02033891	Eh
Virial Ratio	2.00290664
Dispersion correction	-0.021365213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.44975	61.45552	-0.99422
y	16.98988	-16.65943	0.33045
z	-7.68392	7.36725	-0.31667
μ [Debye]			2.78203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08666707	Eh
Final Single Point Energy	-1748.10803228
CPCM Dielectric	-0.01607387	Eh
Nuclear Repulsion	1963.7201153	Eh
Dispersion correction	-0.021365213	Eh

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