piperalin_CONF2_octanol

Title:	piperalin_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465737
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H22Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
piperalin_CONF2_octanol
Cl	3.636856	1.841418	-2.290385
Cl	4.667696	0.614122	0.407640
O	-1.830053	1.751867	0.755534
O	-1.469358	2.790376	-1.194010
N	-2.355876	-1.124201	0.099038
C	-2.174214	-2.468811	0.776186
C	-0.752694	-2.965110	0.535321
C	-2.017282	-1.201834	-1.358934
C	-0.387975	-3.046458	-0.936841
C	-0.605787	-1.694830	-1.590755
C	-3.730678	-0.557358	0.304312
C	-2.465386	-2.383868	2.263977
C	-3.929880	0.875094	-0.167499
C	-3.253551	1.934977	0.679358
C	-1.060307	2.192080	-0.231313
C	0.364044	1.827324	-0.022037
C	1.241622	2.003483	-1.085622
C	0.827616	1.287034	1.175115
C	2.568221	1.631325	-0.960277
C	2.155690	0.924524	1.302687
C	3.027522	1.088172	0.236627
H	-2.889778	-3.132601	0.283471
H	-0.670889	-3.945899	1.006453
H	-0.051243	-2.306992	1.061320
H	-2.148946	-0.211986	-1.788589
H	-2.754105	-1.870274	-1.808558
H	-1.006578	-3.802161	-1.430583
H	0.650040	-3.363108	-1.048543
H	0.109143	-0.962508	-1.201759
H	-0.449676	-1.741621	-2.669893
H	-4.413819	-1.228431	-0.216266
H	-3.950994	-0.612443	1.367374
H	-2.147998	-3.317611	2.727949
H	-1.902199	-1.576466	2.737226
H	-3.520980	-2.260345	2.497036
H	-3.698916	1.004007	-1.224921
H	-5.003585	1.060223	-0.082618
H	-3.590454	1.869546	1.713337
H	-3.491652	2.932382	0.308941
H	0.891603	2.420923	-2.020357
H	0.170875	1.149766	2.022488
H	2.516852	0.511590	2.234504
H	-1.684328	-0.489833	0.542968

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.719101
Cl2	C21	1.715850
O3	C14	1.437247
O3	C15	1.326711
O4	C15	1.205017
N5	C6	1.516412
N5	C8	1.498785
N5	C11	1.501176
N5	H43	1.024926
C6	C12	1.518393
C6	H22	1.093351
C6	C7	1.524811
C7	C9	1.518848
C7	H24	1.096279
C7	H23	1.091148
C8	H26	1.091733
C8	H25	1.087078
C8	C10	1.512979
C9	H28	1.090972
C9	C10	1.517216
C9	H27	1.094321
C10	H30	1.091375
C10	H29	1.094869
C11	H32	1.087048
C11	C13	1.521251
C11	H31	1.089964
C12	H33	1.089900
C12	H35	1.088050
C12	H34	1.092265
C13	H37	1.092849
C13	H36	1.090002
C13	C14	1.515896
C14	H39	1.090283
C14	H38	1.089448
C15	C16	1.485133
C16	C18	1.392834
C16	C17	1.390104
C17	C19	1.383502
C17	H40	1.081896
C18	C20	1.382559
C18	H41	1.080829
C19	C21	1.392319
C20	C21	1.386851
C20	H42	1.081312

Solvation input


CPCM Dielectric	-0.09989738Eh
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	-1748.55807900	Eh
Nuclear Repulsion	2070.16604982	Eh
Electronic Energy	-3818.72412883	Eh
One Electron Energy	-6488.18312083	Eh
Two Electron Energy	2669.45899200	Eh
Potential Energy	-3491.91090369	Eh
Kinetic Energy	1743.35282468	Eh
Virial Ratio	2.00298577

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-50.37712	44.81275	-5.56437
y	-28.24998	24.77247	-3.47751
z	10.27836	-8.43542	1.84293
μ [Debye]			17.32374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.558079	Eh
Dispersion correction	-0.0251887	Eh
Final Single Point Energy	-1748.5832677	Eh
CPCM Dielectric	-0.09989738	Eh
Nuclear Repulsion	2070.16604982	Eh

Report data

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