piperalin_CONF43_octanol

Title:	piperalin_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435112
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_CONF43_octanol
Cl	4.620537	0.326405	-0.829944
Cl	5.985173	-2.201857	0.444786
O	-0.318776	-0.186100	0.628569
O	-0.550765	-2.014754	1.894522
N	-4.025432	1.404028	-0.643493
C	-5.086068	2.179991	-0.007932
C	-4.840255	3.665410	-0.276016
C	-3.941280	1.606272	-2.077771
C	-4.719644	3.970708	-1.764630
C	-3.674182	3.067051	-2.405275
C	-3.992855	0.005833	-0.262277
C	-6.507773	1.755296	-0.385678
C	-2.576166	-0.566356	-0.255648
C	-1.706865	0.166011	0.747613
C	0.128839	-1.270205	1.230203
C	1.585264	-1.474846	1.011749
C	2.344561	-0.579835	0.265834
C	2.195220	-2.590516	1.576330
C	3.699435	-0.799263	0.089807
C	3.547657	-2.811038	1.398163
C	4.304917	-1.917203	0.655411
H	-4.980071	2.020507	1.070482
H	-3.913034	3.959575	0.225479
H	-5.641677	4.255915	0.175435
H	-4.851847	1.268692	-2.601531
H	-3.126392	0.995112	-2.472309
H	-4.456487	5.021125	-1.910852
H	-5.684167	3.826268	-2.261036
H	-3.658416	3.200192	-3.489716
H	-2.679477	3.336802	-2.036995
H	-4.408474	-0.088596	0.745518
H	-4.623527	-0.623346	-0.908447
H	-6.681010	0.699562	-0.168021
H	-7.237513	2.324829	0.193043
H	-6.736651	1.913706	-1.440408
H	-2.633043	-1.629783	-0.012396
H	-2.129164	-0.494114	-1.250646
H	-2.051654	-0.002118	1.770164
H	-1.731409	1.236271	0.555167
H	1.894677	0.294128	-0.183455
H	1.618127	-3.295568	2.158628
H	4.019047	-3.679862	1.836494

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	1.720901
Cl2	C21	1.717164
O3	C14	1.436992
O3	C15	1.318183
O4	C15	1.207284
N5	C11	1.449599
N5	C8	1.450909
N5	C6	1.459796
C6	H22	1.095284
C6	C7	1.529301
C6	C12	1.531112
C7	H23	1.094426
C7	H24	1.093061
C7	C9	1.524377
C8	H26	1.092346
C8	H25	1.103366
C8	C10	1.520683
C9	H27	1.092707
C9	H28	1.094343
C9	C10	1.523159
C10	H30	1.094456
C10	H29	1.092697
C11	H31	1.094215
C11	H32	1.100522
C11	C13	1.527891
C12	H33	1.091769
C12	H35	1.090841
C12	H34	1.091699
C13	H37	1.093184
C13	C14	1.516106
C13	H36	1.092375
C14	H39	1.087701
C14	H38	1.092134
C15	C16	1.486867
C16	C18	1.391229
C16	C17	1.390671
C17	C19	1.383769
C17	H40	1.080772
C18	C20	1.381832
C18	H41	1.081298
C19	C21	1.391512
C20	H42	1.081294
C20	C21	1.387106

Solvation input


CPCM Dielectric	-0.01509391Eh
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	-1748.08796967	Eh
Nuclear Repulsion	1865.42768626	Eh
Electronic Energy	-3613.51565593	Eh
One Electron Energy	-6102.88729952	Eh
Two Electron Energy	2489.37164360	Eh
Potential Energy	-3491.10719590	Eh
Kinetic Energy	1743.01922623	Eh
Virial Ratio	2.00290802
Dispersion correction	-0.019245817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-79.87961	78.68848	-1.19113
y	25.73994	-25.36233	0.37761
z	-8.94384	8.60285	-0.34099
μ [Debye]			3.29226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08796967	Eh
Final Single Point Energy	-1748.10721549
CPCM Dielectric	-0.01509391	Eh
Nuclear Repulsion	1865.42768626	Eh
Dispersion correction	-0.019245817	Eh

Report data

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