piperalin_CONF152_octanol

Title:	piperalin_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435166
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_CONF152_octanol
Cl	3.756916	0.450638	2.243829
Cl	5.632462	-0.838233	0.078453
O	-0.883772	-1.546275	1.062346
O	-0.707062	-2.797965	-0.783231
N	-3.701375	1.557774	-0.229411
C	-3.690084	1.444461	-1.689701
C	-4.804864	2.315911	-2.272130
C	-3.544580	2.926748	0.234319
C	-4.701997	3.767564	-1.823469
C	-4.643087	3.829455	-0.304154
C	-2.778788	0.667507	0.451706
C	-2.338391	1.737147	-2.349285
C	-3.061767	-0.806918	0.190654
C	-2.308802	-1.729184	1.129035
C	-0.214435	-2.096418	0.066633
C	1.234545	-1.766358	0.105815
C	1.765654	-0.907070	1.061387
C	2.070280	-2.332482	-0.851610
C	3.119315	-0.618554	1.055868
C	3.421879	-2.046341	-0.855297
C	3.951296	-1.187821	0.096765
H	-3.946207	0.409692	-1.933649
H	-5.769603	1.910724	-1.951361
H	-4.783611	2.244040	-3.362451
H	-2.560980	3.351841	-0.028042
H	-3.586260	2.919748	1.326780
H	-5.552826	4.340412	-2.200056
H	-3.807105	4.233907	-2.247229
H	-4.470303	4.852119	0.039468
H	-5.603859	3.512833	0.113505
H	-1.726861	0.894125	0.217187
H	-2.889436	0.850898	1.525394
H	-1.977409	2.747880	-2.153297
H	-1.563480	1.044276	-2.016156
H	-2.418669	1.624868	-3.432067
H	-4.125898	-1.001032	0.353401
H	-2.851855	-1.081394	-0.845012
H	-2.561496	-2.773770	0.939211
H	-2.558267	-1.509463	2.166881
H	1.136931	-0.452823	1.814275
H	1.671601	-3.002076	-1.601197
H	4.068662	-2.489561	-1.600155

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	1.720743
Cl2	C21	1.717226
O3	C15	1.319892
O3	C14	1.438268
O4	C15	1.207112
N5	C6	1.464723
N5	C11	1.451779
N5	C8	1.453864
C6	H22	1.093552
C6	C7	1.530158
C6	C12	1.532250
C7	H24	1.092894
C7	C9	1.522884
C7	H23	1.094436
C8	H25	1.103180
C8	H26	1.093278
C8	C10	1.520378
C9	H28	1.094477
C9	C10	1.521716
C9	H27	1.092649
C10	H29	1.092599
C10	H30	1.094427
C11	C13	1.523862
C11	H32	1.094843
C11	H31	1.101320
C12	H33	1.091009
C12	H35	1.091544
C12	H34	1.091573
C13	H36	1.093865
C13	H37	1.091789
C13	C14	1.515945
C14	H39	1.089786
C14	H38	1.091351
C15	C16	1.486613
C16	C17	1.390529
C16	C18	1.391263
C17	C19	1.384077
C17	H40	1.080959
C18	C20	1.381561
C18	H41	1.081287
C19	C21	1.391451
C20	H42	1.081474
C20	C21	1.386997

Solvation input


CPCM Dielectric	-0.01692175Eh
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	-1748.08822552	Eh
Nuclear Repulsion	1911.97948405	Eh
Electronic Energy	-3660.06770957	Eh
One Electron Energy	-6195.89305068	Eh
Two Electron Energy	2535.82534111	Eh
Potential Energy	-3491.09490121	Eh
Kinetic Energy	1743.00667569	Eh
Virial Ratio	2.00291539
Dispersion correction	-0.019773564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.10977	64.58506	-0.52471
y	21.70375	-21.46230	0.24145
z	-17.04253	17.14877	0.10623
μ [Debye]			1.49277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08822552	Eh
Final Single Point Energy	-1748.10799908
CPCM Dielectric	-0.01692175	Eh
Nuclear Repulsion	1911.97948405	Eh
Dispersion correction	-0.019773564	Eh

Report data

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