piperalin_CONF3_octanol

Title:	piperalin_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465738
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H22Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
piperalin_CONF3_octanol
Cl	3.650488	1.985085	-1.678880
Cl	4.488230	-0.074639	0.537096
O	-1.911694	1.475152	1.144063
O	-1.400060	2.956306	-0.452689
N	-2.511356	-1.176838	-0.107006
C	-2.469806	-2.633468	0.312931
C	-1.044464	-3.154953	0.165846
C	-1.984144	-0.998015	-1.498323
C	-0.481214	-2.976579	-1.233842
C	-0.569371	-1.517007	-1.639710
C	-3.876849	-0.572444	0.037434
C	-2.960874	-2.812776	1.738883
C	-3.946754	0.940083	-0.110838
C	-3.321030	1.729518	1.023272
C	-1.072219	2.096110	0.324501
C	0.312396	1.576433	0.448842
C	1.239471	1.987896	-0.501050
C	0.687372	0.662544	1.430512
C	2.525533	1.480613	-0.481523
C	1.976156	0.162933	1.455228
C	2.896915	0.564532	0.498809
H	-3.131861	-3.150637	-0.386617
H	-1.058069	-4.210191	0.442409
H	-0.403371	-2.649801	0.897298
H	-2.031795	0.060087	-1.742139
H	-2.672208	-1.530092	-2.156618
H	-1.043181	-3.593740	-1.940678
H	0.553808	-3.319512	-1.266649
H	0.108584	-0.910757	-1.031564
H	-0.269492	-1.372661	-2.678817
H	-4.503649	-1.058681	-0.709795
H	-4.253072	-0.846157	1.019307
H	-2.723975	-3.827125	2.058749
H	-2.457094	-2.128752	2.424953
H	-4.036386	-2.692103	1.849733
H	-3.582854	1.282411	-1.080038
H	-5.012460	1.182026	-0.100600
H	-3.738414	1.421992	1.981642
H	-3.509802	2.796435	0.901519
H	0.958616	2.696938	-1.268207
H	-0.010476	0.330166	2.186087
H	2.268679	-0.543922	2.219552
H	-1.878777	-0.682465	0.528634

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.718627
Cl2	C21	1.715310
O3	C14	1.437192
O3	C15	1.327399
O4	C15	1.204758
N5	C6	1.516524
N5	C8	1.498564
N5	H43	1.024011
N5	C11	1.500242
C6	C12	1.518762
C6	H22	1.093228
C6	C7	1.524854
C7	H24	1.095993
C7	H23	1.090963
C7	C9	1.519274
C8	H26	1.090821
C8	H25	1.086875
C8	C10	1.513580
C9	H28	1.090848
C9	C10	1.517515
C9	H27	1.093760
C10	H29	1.094077
C10	H30	1.091103
C11	H32	1.086525
C11	C13	1.521384
C11	H31	1.089796
C12	H33	1.089651
C12	H35	1.087923
C12	H34	1.091959
C13	H37	1.092873
C13	H36	1.090395
C13	C14	1.516886
C14	H39	1.090308
C14	H38	1.089612
C15	C16	1.484144
C16	C18	1.392651
C16	C17	1.389628
C17	C19	1.382633
C17	H40	1.081735
C18	C20	1.382457
C18	H41	1.080907
C19	C21	1.392185
C20	C21	1.387017
C20	H42	1.081390

Solvation input


CPCM Dielectric	-0.10096562Eh
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	-1748.55826420	Eh
Nuclear Repulsion	2079.57588125	Eh
Electronic Energy	-3828.13414546	Eh
One Electron Energy	-6506.80399257	Eh
Two Electron Energy	2678.66984711	Eh
Potential Energy	-3491.92440831	Eh
Kinetic Energy	1743.36614411	Eh
Virial Ratio	2.00297822

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-51.46511	45.73752	-5.72759
y	-26.97386	23.43106	-3.54280
z	3.83331	-2.94869	0.88462
μ [Debye]			17.26540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.5582642	Eh
Dispersion correction	-0.02580797	Eh
Final Single Point Energy	-1748.58407217	Eh
CPCM Dielectric	-0.10096562	Eh
Nuclear Repulsion	2079.57588125	Eh

Report data

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