piperalin_CONF9_octanol

Title:	piperalin_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435091
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_CONF9_octanol
Cl	2.726752	0.331780	2.617052
Cl	4.574877	0.723086	0.104804
O	-1.409780	-2.083937	0.622882
O	-1.107409	-2.363418	-1.581282
N	-2.490219	0.392082	-0.677571
C	-2.436751	1.360972	0.421148
C	-1.123708	2.143221	0.355225
C	-2.327832	1.001117	-1.988021
C	-0.912397	2.815849	-0.992872
C	-1.026162	1.778231	-2.098995
C	-3.661632	-0.469879	-0.655603
C	-3.644555	2.300194	0.510911
C	-3.756742	-1.394037	0.553163
C	-2.768722	-2.542746	0.581388
C	-0.732857	-1.966957	-0.503894
C	0.596620	-1.332460	-0.304143
C	1.013898	-0.874487	0.939630
C	1.423329	-1.166299	-1.410418
C	2.239202	-0.243666	1.070269
C	2.646480	-0.536581	-1.280870
C	3.057852	-0.069518	-0.041220
H	-2.407900	0.789044	1.353225
H	-0.293557	1.457080	0.543663
H	-1.108568	2.877990	1.164160
H	-3.169669	1.665075	-2.249208
H	-2.334402	0.202031	-2.734155
H	0.065270	3.303017	-1.021058
H	-1.654060	3.606391	-1.146305
H	-0.972281	2.247043	-3.084535
H	-0.185242	1.081310	-2.034002
H	-4.597688	0.106220	-0.724280
H	-3.636366	-1.087515	-1.557955
H	-4.569556	1.760614	0.719856
H	-3.504281	3.012488	1.325923
H	-3.803920	2.877811	-0.400978
H	-3.706068	-0.833484	1.489490
H	-4.748638	-1.854651	0.541228
H	-2.919790	-3.211429	-0.266980
H	-2.900828	-3.127233	1.492007
H	0.388183	-0.987052	1.813818
H	1.112799	-1.517310	-2.384796
H	3.282634	-0.403051	-2.145120

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	1.720866
Cl2	C21	1.717821
O3	C14	1.434904
O3	C15	1.319672
O4	C15	1.207574
N5	C6	1.465875
N5	C8	1.454157
N5	C11	1.454534
C6	C7	1.529817
C6	H22	1.093939
C6	C12	1.532640
C7	C9	1.521330
C7	H24	1.092928
C7	H23	1.093366
C8	H26	1.093297
C8	H25	1.103516
C8	C10	1.520055
C9	C10	1.520888
C9	H27	1.092685
C9	H28	1.094789
C10	H30	1.094107
C10	H29	1.092693
C11	C13	1.524542
C11	H32	1.093779
C11	H31	1.101275
C12	H34	1.091460
C12	H33	1.091069
C12	H35	1.091137
C13	C14	1.515425
C13	H36	1.092472
C13	H37	1.093693
C14	H39	1.090094
C14	H38	1.090728
C15	C16	1.486606
C16	C17	1.389544
C16	C18	1.391007
C17	C19	1.384331
C17	H40	1.080923
C18	C20	1.381820
C18	H41	1.081226
C19	C21	1.391375
C20	C21	1.387122
C20	H42	1.081411

Solvation input


CPCM Dielectric	-0.01567552Eh
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	-1748.08492867	Eh
Nuclear Repulsion	2095.55711089	Eh
Electronic Energy	-3843.64203957	Eh
One Electron Energy	-6563.87235305	Eh
Two Electron Energy	2720.23031348	Eh
Potential Energy	-3491.10822102	Eh
Kinetic Energy	1743.02329234	Eh
Virial Ratio	2.00290394
Dispersion correction	-0.026070123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.17797	47.95400	-1.22397
y	10.08390	-9.91547	0.16843
z	-12.61401	12.87875	0.26475
μ [Debye]			3.21169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08492867	Eh
Final Single Point Energy	-1748.1109988
CPCM Dielectric	-0.01567552	Eh
Nuclear Repulsion	2095.55711089	Eh
Dispersion correction	-0.026070123	Eh

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