piperalin_CONF224_octanol

Title:	piperalin_CONF224_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435139
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_CONF224_octanol
Cl	5.399646	-2.109683	-0.937599
Cl	5.718160	-1.498347	2.128476
O	-0.576287	-0.595653	0.224373
O	0.323229	-0.933600	-1.790221
N	-4.338386	1.363460	-0.467098
C	-4.571840	2.502892	0.417171
C	-4.252623	3.791220	-0.343527
C	-5.158444	1.386139	-1.664099
C	-5.048696	3.897454	-1.640463
C	-4.867278	2.638456	-2.479226
C	-4.266336	0.084224	0.211644
C	-5.969005	2.551265	1.046021
C	-2.872381	-0.200985	0.767670
C	-1.875521	-0.380831	-0.354976
C	0.429059	-0.847335	-0.590074
C	1.722239	-1.009953	0.126168
C	2.824052	-1.422243	-0.614756
C	1.865500	-0.750202	1.485992
C	4.054042	-1.582670	-0.003433
C	3.098704	-0.898622	2.094576
C	4.195285	-1.315998	1.355489
H	-3.853118	2.420336	1.239039
H	-3.183040	3.804739	-0.574588
H	-4.446725	4.654673	0.297832
H	-6.238847	1.327600	-1.451467
H	-4.918686	0.502898	-2.260543
H	-4.732049	4.779155	-2.202916
H	-6.110984	4.042366	-1.421147
H	-5.515172	2.662638	-3.358435
H	-3.836721	2.587716	-2.844354
H	-4.996651	-0.008672	1.026729
H	-4.525833	-0.704236	-0.500199
H	-6.204104	1.634788	1.589746
H	-6.026438	3.370070	1.765504
H	-6.761598	2.707068	0.313224
H	-2.556073	0.610506	1.428752
H	-2.914982	-1.109093	1.374960
H	-1.844225	0.503228	-0.993450
H	-2.146937	-1.240466	-0.973346
H	2.725633	-1.626825	-1.672463
H	1.027318	-0.423527	2.085055
H	3.210417	-0.687627	3.149247

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	1.720773
Cl2	C21	1.717530
O3	C15	1.318100
O3	C14	1.438681
O4	C15	1.207888
N5	C11	1.449940
N5	C8	1.451145
N5	C6	1.461074
C6	C12	1.532926
C6	H22	1.094917
C6	C7	1.529820
C7	H23	1.094340
C7	H24	1.092963
C7	C9	1.525471
C8	H26	1.092403
C8	H25	1.102683
C8	C10	1.522336
C9	H28	1.094328
C9	C10	1.523651
C9	H27	1.092710
C10	H30	1.094505
C10	H29	1.092410
C11	H31	1.098341
C11	H32	1.093494
C11	C13	1.527619
C12	H34	1.091511
C12	H35	1.090628
C12	H33	1.091255
C13	H36	1.093434
C13	C14	1.512087
C13	H37	1.093287
C14	H38	1.090958
C14	H39	1.093170
C15	C16	1.487199
C16	C17	1.390303
C16	C18	1.391803
C17	C19	1.382869
C17	H40	1.081797
C18	C20	1.383183
C18	H41	1.080806
C19	C21	1.392025
C20	H42	1.081355
C20	C21	1.386702

Solvation input


CPCM Dielectric	-0.01668564Eh
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	-1748.08737129	Eh
Nuclear Repulsion	1851.94696919	Eh
Electronic Energy	-3600.03434048	Eh
One Electron Energy	-6075.96053699	Eh
Two Electron Energy	2475.92619651	Eh
Potential Energy	-3491.08637313	Eh
Kinetic Energy	1742.99900184	Eh
Virial Ratio	2.00291932
Dispersion correction	-0.018943730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.56149	82.67929	-1.88219
y	32.88673	-32.37026	0.51647
z	-5.58682	6.95234	1.36552
μ [Debye]			6.05462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08737129	Eh
Final Single Point Energy	-1748.10631502
CPCM Dielectric	-0.01668564	Eh
Nuclear Repulsion	1851.94696919	Eh
Dispersion correction	-0.018943730	Eh

Report data

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