piperalin_CONF39_octanol

Title:	piperalin_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435116
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_CONF39_octanol
Cl	3.856430	-3.773854	0.266065
Cl	6.164429	-1.642331	0.303708
O	-0.413164	-0.819285	0.038987
O	0.177901	1.336402	0.112636
N	-4.067309	1.331459	-0.411960
C	-5.452439	1.381478	0.050077
C	-5.564133	2.403301	1.182037
C	-3.570651	2.610462	-0.887067
C	-5.058832	3.778659	0.764851
C	-3.647956	3.667144	0.204196
C	-3.794777	0.235380	-1.320223
C	-6.490018	1.632436	-1.048556
C	-2.319230	-0.157094	-1.355572
C	-1.813087	-0.489984	0.033964
C	0.465095	0.163181	0.093786
C	1.868624	-0.325986	0.140140
C	2.175808	-1.682033	0.170376
C	2.895546	0.612441	0.163438
C	3.497183	-2.091214	0.224285
C	4.214293	0.203887	0.214149
C	4.520538	-1.148515	0.244441
H	-5.669575	0.395394	0.474898
H	-4.974763	2.047672	2.032886
H	-6.601811	2.458714	1.520934
H	-4.110408	2.960976	-1.783119
H	-2.528083	2.495600	-1.190082
H	-5.079346	4.462145	1.617088
H	-5.722081	4.211609	0.009524
H	-3.312340	4.626212	-0.197578
H	-2.952944	3.399196	1.006395
H	-4.375511	-0.629331	-0.984799
H	-4.121472	0.441534	-2.351629
H	-6.440852	0.870512	-1.828736
H	-7.497578	1.595692	-0.629998
H	-6.374930	2.603260	-1.532416
H	-2.212525	-1.027148	-2.008286
H	-1.719558	0.638337	-1.802586
H	-2.307092	-1.383859	0.415582
H	-2.007821	0.323636	0.731553
H	1.396799	-2.431436	0.156134
H	2.672246	1.670010	0.141509
H	5.009549	0.936562	0.231329

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	1.721070
Cl2	C21	1.717482
O3	C14	1.438141
O3	C15	1.318932
O4	C15	1.208008
N5	C6	1.461015
N5	C11	1.449346
N5	C8	1.451980
C6	C7	1.529030
C6	H22	1.095437
C6	C12	1.531844
C7	C9	1.523477
C7	H24	1.093022
C7	H23	1.094428
C8	H26	1.091769
C8	C10	1.520989
C8	H25	1.103226
C9	C10	1.522281
C9	H27	1.092649
C9	H28	1.094470
C10	H30	1.094697
C10	H29	1.092644
C11	H31	1.094297
C11	H32	1.101375
C11	C13	1.527260
C12	H34	1.091658
C12	H33	1.091616
C12	H35	1.090809
C13	H37	1.091851
C13	C14	1.515852
C13	H36	1.092893
C14	H38	1.090269
C14	H39	1.089279
C15	C16	1.487053
C16	C18	1.391315
C16	C17	1.390734
C17	C19	1.384329
C17	H40	1.081047
C18	H41	1.081109
C18	C20	1.381514
C19	C21	1.391525
C20	H42	1.081453
C20	C21	1.386973

Solvation input


CPCM Dielectric	-0.01554709Eh
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	-1748.08821973	Eh
Nuclear Repulsion	1880.86873159	Eh
Electronic Energy	-3628.95695132	Eh
One Electron Energy	-6134.15177115	Eh
Two Electron Energy	2505.19481983	Eh
Potential Energy	-3491.10130405	Eh
Kinetic Energy	1743.01308432	Eh
Virial Ratio	2.00291170
Dispersion correction	-0.019805404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-78.55586	77.37030	-1.18556
y	36.28875	-36.28678	0.00197
z	-6.22841	5.84903	-0.37938
μ [Debye]			3.16399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08821973	Eh
Final Single Point Energy	-1748.10802514
CPCM Dielectric	-0.01554709	Eh
Nuclear Repulsion	1880.86873159	Eh
Dispersion correction	-0.019805404	Eh

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