piperalin_CONF100_octanol

Title:	piperalin_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435180
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_CONF100_octanol
Cl	3.253500	0.523740	2.605637
Cl	5.583987	-0.613145	0.835415
O	-0.928232	-1.837040	0.621422
O	-0.338200	-2.933590	-1.237459
N	-3.339954	1.325608	-0.998340
C	-2.695327	2.634578	-0.913198
C	-3.130463	3.484206	-2.107285
C	-4.789855	1.399317	-1.013713
C	-4.646523	3.606098	-2.205777
C	-5.285248	2.223662	-2.192933
C	-2.830703	0.364190	-0.041222
C	-2.899273	3.369409	0.414709
C	-2.936451	-1.070944	-0.551007
C	-2.328568	-2.082475	0.399545
C	-0.056675	-2.265292	-0.272740
C	1.333723	-1.838684	0.037934
C	1.616298	-0.958788	1.077071
C	2.369988	-2.329249	-0.750337
C	2.923501	-0.575223	1.322616
C	3.675344	-1.952115	-0.500224
C	3.957294	-1.074358	0.536029
H	-1.619699	2.453343	-1.015327
H	-2.749046	3.020872	-3.022097
H	-2.667785	4.471886	-2.038439
H	-5.198077	1.812108	-0.075678
H	-5.192387	0.387481	-1.094395
H	-4.919272	4.142904	-3.117601
H	-5.034506	4.200533	-1.373329
H	-6.373901	2.300650	-2.147596
H	-5.043112	1.698266	-3.121214
H	-1.777975	0.597009	0.137584
H	-3.330688	0.436579	0.938910
H	-2.555441	2.772156	1.261184
H	-2.323107	4.296533	0.422954
H	-3.940963	3.633881	0.601278
H	-3.983344	-1.359209	-0.677613
H	-2.473176	-1.145435	-1.537063
H	-2.478776	-3.102207	0.042624
H	-2.777640	-2.004826	1.389486
H	0.827734	-0.559707	1.699496
H	2.165339	-3.012967	-1.562424
H	4.478951	-2.339172	-1.111532

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	1.721268
Cl2	C21	1.717114
O3	C15	1.320052
O3	C14	1.438891
O4	C15	1.206881
N5	C8	1.451855
N5	C11	1.449047
N5	C6	1.461573
C6	C12	1.531309
C6	C7	1.528743
C6	H22	1.095560
C7	H24	1.092851
C7	C9	1.524138
C7	H23	1.094092
C8	C10	1.521683
C8	H26	1.091949
C8	H25	1.103155
C9	C10	1.522913
C9	H27	1.092692
C9	H28	1.094008
C10	H29	1.092313
C10	H30	1.093790
C11	C13	1.526654
C11	H32	1.102671
C11	H31	1.092892
C12	H33	1.091536
C12	H35	1.090812
C12	H34	1.091602
C13	H36	1.093211
C13	H37	1.092007
C13	C14	1.515343
C14	H38	1.090783
C14	H39	1.089807
C15	C16	1.487185
C16	C18	1.391356
C16	C17	1.390637
C17	C19	1.384267
C17	H40	1.080977
C18	C20	1.381572
C18	H41	1.081128
C19	C21	1.391612
C20	H42	1.081339
C20	C21	1.387002

Solvation input


CPCM Dielectric	-0.01728548Eh
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	-1748.08879544	Eh
Nuclear Repulsion	1905.77185366	Eh
Electronic Energy	-3653.86064910	Eh
One Electron Energy	-6183.56276102	Eh
Two Electron Energy	2529.70211192	Eh
Potential Energy	-3491.10291892	Eh
Kinetic Energy	1743.01412348	Eh
Virial Ratio	2.00291143
Dispersion correction	-0.019409152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.34385	64.37026	-0.97359
y	21.49859	-21.25029	0.24831
z	-19.15577	19.59469	0.43892
μ [Debye]			2.78693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08879544	Eh
Final Single Point Energy	-1748.10820459
CPCM Dielectric	-0.01728548	Eh
Nuclear Repulsion	1905.77185366	Eh
Dispersion correction	-0.019409152	Eh

Report data

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