piperalin_CONF75_octanol

Title:	piperalin_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435098
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_CONF75_octanol
Cl	3.567650	1.169903	-0.495736
Cl	5.440029	-1.351403	-0.346070
O	-0.932744	-0.645503	1.341221
O	-0.728798	-2.827614	1.786931
N	-3.152921	1.139880	-0.627116
C	-4.540606	1.549805	-0.823250
C	-4.729154	2.955581	-0.249463
C	-2.188225	2.018591	-1.258006
C	-3.741290	3.950804	-0.847504
C	-2.316058	3.431154	-0.707093
C	-2.914633	-0.277034	-0.808086
C	-5.036856	1.465811	-2.271046
C	-3.177448	-1.077814	0.464737
C	-2.339434	-0.635524	1.645806
C	-0.264193	-1.778949	1.408655
C	1.150354	-1.631430	0.972995
C	1.650012	-0.424553	0.496083
C	1.985584	-2.742217	1.040040
C	2.970731	-0.333413	0.090869
C	3.303847	-2.651073	0.636307
C	3.801418	-1.447780	0.158736
H	-5.159339	0.867247	-0.231281
H	-4.586721	2.913602	0.834732
H	-5.757480	3.285899	-0.418253
H	-2.275264	2.043605	-2.357407
H	-1.186818	1.637785	-1.042521
H	-3.844209	4.922152	-0.357878
H	-3.967920	4.118613	-1.904973
H	-1.611172	4.089701	-1.220858
H	-2.031430	3.423899	0.350051
H	-3.515290	-0.709778	-1.619692
H	-1.876669	-0.424101	-1.115729
H	-4.527066	2.163269	-2.936923
H	-4.910539	0.465328	-2.688376
H	-6.103044	1.695879	-2.316176
H	-4.224387	-0.977266	0.767099
H	-3.024627	-2.140071	0.257731
H	-2.538915	-1.246359	2.527500
H	-2.551924	0.401448	1.898297
H	1.023820	0.454256	0.429904
H	1.613757	-3.688479	1.407698
H	3.948590	-3.517413	0.690433

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	1.720575
Cl2	C21	1.717313
O3	C15	1.317652
O3	C14	1.439322
O4	C15	1.207745
N5	C6	1.460197
N5	C11	1.448163
N5	C8	1.449411
C6	C7	1.530029
C6	C12	1.532786
C6	H22	1.095054
C7	H23	1.094316
C7	H24	1.093185
C7	C9	1.524466
C8	C10	1.521572
C8	H26	1.092823
C8	H25	1.103125
C9	C10	1.523495
C9	H28	1.094423
C9	H27	1.092631
C10	H30	1.094815
C10	H29	1.092933
C11	C13	1.526564
C11	H31	1.098527
C11	H32	1.092539
C12	H33	1.090745
C12	H35	1.091662
C12	H34	1.091369
C13	H36	1.094355
C13	C14	1.514203
C13	H37	1.092976
C14	H38	1.091007
C14	H39	1.088216
C15	C16	1.487449
C16	C17	1.390559
C16	C18	1.391385
C17	C19	1.384487
C17	H40	1.081111
C18	H41	1.081129
C18	C20	1.381711
C19	C21	1.391568
C20	C21	1.386926
C20	H42	1.081281

Solvation input


CPCM Dielectric	-0.01541932Eh
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	-1748.08645302	Eh
Nuclear Repulsion	1941.52782344	Eh
Electronic Energy	-3689.61427646	Eh
One Electron Energy	-6255.06953336	Eh
Two Electron Energy	2565.45525690	Eh
Potential Energy	-3491.10089565	Eh
Kinetic Energy	1743.01444262	Eh
Virial Ratio	2.00290991
Dispersion correction	-0.020778315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.41019	64.44379	-0.96640
y	18.63139	-18.28214	0.34925
z	-7.40224	7.07005	-0.33218
μ [Debye]			2.74497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08645302	Eh
Final Single Point Energy	-1748.10723134
CPCM Dielectric	-0.01541932	Eh
Nuclear Repulsion	1941.52782344	Eh
Dispersion correction	-0.020778315	Eh

Report data

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