piperalin_CONF225_octanol

Title:	piperalin_CONF225_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435138
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_CONF225_octanol
Cl	5.441636	-1.586203	-1.006579
Cl	5.676714	-1.563498	2.127320
O	-0.645420	-0.748867	0.276181
O	0.275133	-0.841724	-1.755299
N	-4.330152	1.269745	-0.445825
C	-4.514813	2.449710	0.392843
C	-4.109168	3.689324	-0.406652
C	-5.129145	1.289950	-1.656036
C	-4.872241	3.792378	-1.723529
C	-4.758125	2.493131	-2.511972
C	-4.317817	0.012885	0.277349
C	-5.919173	2.597845	0.989999
C	-2.933562	-0.316820	0.833580
C	-1.946937	-0.526010	-0.293103
C	0.373975	-0.872132	-0.552012
C	1.669980	-1.050295	0.154460
C	2.809911	-1.218337	-0.623505
C	1.777907	-1.044752	1.542053
C	4.044993	-1.378866	-0.023472
C	3.013809	-1.203468	2.141997
C	4.149927	-1.370337	1.364573
H	-3.817591	2.356463	1.231872
H	-3.036101	3.635563	-0.614347
H	-4.266928	4.585665	0.198768
H	-6.214165	1.296240	-1.460084
H	-4.927526	0.373522	-2.215437
H	-4.487106	4.628083	-2.312972
H	-5.926213	4.015754	-1.532902
H	-5.396217	2.522672	-3.398461
H	-3.729402	2.368651	-2.864532
H	-5.045314	-0.013486	1.099824
H	-4.620758	-0.786392	-0.404668
H	-5.942907	3.437190	1.687447
H	-6.685967	2.781443	0.236352
H	-6.219543	1.710524	1.550050
H	-2.590507	0.488951	1.488628
H	-3.003462	-1.219126	1.446958
H	-1.916418	0.350459	-0.941564
H	-2.229924	-1.390860	-0.899506
H	2.737158	-1.223423	-1.702693
H	0.908022	-0.915370	2.170052
H	3.097654	-1.196824	3.220097

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	1.720494
Cl2	C21	1.717607
O3	C14	1.437949
O3	C15	1.319191
O4	C15	1.207723
N5	C6	1.459377
N5	C8	1.450313
N5	C11	1.450114
C6	C7	1.529831
C6	C12	1.533221
C6	H22	1.094890
C7	H23	1.094304
C7	H24	1.093091
C7	C9	1.525472
C8	H26	1.092438
C8	H25	1.102590
C8	C10	1.522474
C9	H27	1.092783
C9	C10	1.524043
C9	H28	1.094117
C10	H29	1.092656
C10	H30	1.094561
C11	H32	1.093510
C11	H31	1.098368
C11	C13	1.527829
C12	H33	1.091557
C12	H34	1.090718
C12	H35	1.091429
C13	H36	1.093637
C13	C14	1.512152
C13	H37	1.093286
C14	H38	1.090702
C14	H39	1.093513
C15	C16	1.486766
C16	C18	1.391795
C16	C17	1.390291
C17	C19	1.382475
C17	H40	1.081649
C18	H41	1.080658
C18	C20	1.382960
C19	C21	1.392032
C20	C21	1.386722
C20	H42	1.081376

Solvation input


CPCM Dielectric	-0.01654104Eh
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	-1748.08715681	Eh
Nuclear Repulsion	1857.63582513	Eh
Electronic Energy	-3605.72298194	Eh
One Electron Energy	-6087.38731114	Eh
Two Electron Energy	2481.66432920	Eh
Potential Energy	-3491.09057364	Eh
Kinetic Energy	1743.00341683	Eh
Virial Ratio	2.00291666
Dispersion correction	-0.019042842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.01972	82.11630	-1.90342
y	30.45720	-30.16822	0.28897
z	-5.53762	6.92493	1.38731
μ [Debye]			6.03169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08715681	Eh
Final Single Point Energy	-1748.10619965
CPCM Dielectric	-0.01654104	Eh
Nuclear Repulsion	1857.63582513	Eh
Dispersion correction	-0.019042842	Eh

Report data

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