piperalin_CONF186_octanol

Title:	piperalin_CONF186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435149
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_CONF186_octanol
Cl	3.954918	0.166231	2.173471
Cl	5.634732	-1.105097	-0.157480
O	-0.845013	-1.515853	1.159160
O	-0.852802	-2.600988	-0.801377
N	-3.100329	1.734356	-0.518873
C	-4.496940	2.011352	-0.179156
C	-4.741854	3.519045	-0.255997
C	-2.727058	2.221648	-1.836263
C	-4.370302	4.099512	-1.613261
C	-2.937794	3.721121	-1.958464
C	-2.686761	0.355749	-0.341933
C	-5.527678	1.224750	-0.992556
C	-2.855752	-0.152570	1.083348
C	-2.275320	-1.533453	1.305005
C	-0.271828	-2.022166	0.084494
C	1.197345	-1.790188	0.069336
C	1.828345	-1.018349	1.038819
C	1.946838	-2.346838	-0.962210
C	3.194530	-0.803391	0.971993
C	3.311291	-2.138203	-1.024886
C	3.939811	-1.364437	-0.060569
H	-4.634338	1.728201	0.868046
H	-4.142720	4.008780	0.517592
H	-5.788312	3.725608	-0.018278
H	-3.272403	1.708204	-2.646057
H	-1.670207	1.990948	-1.994368
H	-4.489392	5.185464	-1.604262
H	-5.047821	3.722839	-2.385783
H	-2.683306	4.039054	-2.972523
H	-2.248678	4.235389	-1.281675
H	-3.193799	-0.337700	-1.032978
H	-1.626882	0.320545	-0.608086
H	-5.495188	1.451180	-2.058759
H	-5.393812	0.147171	-0.884496
H	-6.534405	1.456006	-0.641428
H	-2.408228	0.553961	1.787177
H	-3.913879	-0.229275	1.346552
H	-2.721398	-2.269144	0.635681
H	-2.457313	-1.856598	2.329440
H	1.268763	-0.571388	1.848348
H	1.471818	-2.948966	-1.724088
H	3.890277	-2.574776	-1.826890

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	1.721019
Cl2	C21	1.717384
O3	C15	1.319015
O3	C14	1.437831
O4	C15	1.207201
N5	C6	1.463782
N5	C8	1.453376
N5	C11	1.450139
C6	H22	1.093474
C6	C7	1.529387
C6	C12	1.530615
C7	H24	1.092819
C7	H23	1.094185
C7	C9	1.522222
C8	C10	1.519132
C8	H25	1.103083
C8	H26	1.093231
C9	C10	1.521323
C9	H27	1.092499
C9	H28	1.094397
C10	H29	1.092777
C10	H30	1.094256
C11	C13	1.522620
C11	H31	1.102498
C11	H32	1.093353
C12	H35	1.090995
C12	H34	1.091226
C12	H33	1.090465
C13	H37	1.093066
C13	H36	1.093087
C13	C14	1.514223
C14	H39	1.089500
C14	H38	1.090056
C15	C16	1.487452
C16	C18	1.391289
C16	C17	1.390609
C17	C19	1.384606
C17	H40	1.080853
C18	C20	1.381734
C18	H41	1.081046
C19	C21	1.391546
C20	C21	1.386960
C20	H42	1.081217

Solvation input


CPCM Dielectric	-0.01734008Eh
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	-1748.08779750	Eh
Nuclear Repulsion	1905.29069838	Eh
Electronic Energy	-3653.37849588	Eh
One Electron Energy	-6182.65670246	Eh
Two Electron Energy	2529.27820658	Eh
Potential Energy	-3491.10949210	Eh
Kinetic Energy	1743.02169460	Eh
Virial Ratio	2.00290651
Dispersion correction	-0.019687552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-70.12159	69.03740	-1.08419
y	23.41470	-23.38620	0.02851
z	-14.35742	14.51950	0.16209
μ [Debye]			2.78735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.0877975	Eh
Final Single Point Energy	-1748.10748505
CPCM Dielectric	-0.01734008	Eh
Nuclear Repulsion	1905.29069838	Eh
Dispersion correction	-0.019687552	Eh

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