piperalin_CONF136_water

Title:	piperalin_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435081
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_CONF136_water
Cl	4.477515	-1.918341	-1.816396
Cl	6.174739	-1.615186	0.806461
O	-0.391414	-1.318782	-0.094699
O	-0.351900	-0.969146	2.113696
N	-4.027769	1.982593	-0.363878
C	-5.361700	2.241945	0.186080
C	-5.625601	3.747174	0.190515
C	-3.874222	2.496952	-1.716970
C	-5.472420	4.358393	-1.196426
C	-4.111332	3.997295	-1.775581
C	-3.651782	0.582824	-0.268577
C	-6.501531	1.473446	-0.487689
C	-2.141632	0.379386	-0.227012
C	-1.811933	-1.099267	-0.157609
C	0.217526	-1.184923	1.068453
C	1.693063	-1.321608	0.966142
C	2.328064	-1.549351	-0.249969
C	2.452040	-1.191186	2.125217
C	3.708031	-1.642336	-0.302302
C	3.829417	-1.283618	2.072451
C	4.462304	-1.508045	0.859343
H	-5.331104	1.912345	1.229629
H	-4.921369	4.229256	0.875036
H	-6.625540	3.935887	0.588497
H	-4.545652	1.991049	-2.430184
H	-2.860212	2.284251	-2.060442
H	-5.591408	5.443062	-1.144838
H	-6.263025	3.994567	-1.859604
H	-4.027268	4.332412	-2.811774
H	-3.325046	4.509635	-1.213054
H	-4.072865	0.179710	0.656592
H	-4.079820	-0.019278	-1.085820
H	-7.441450	1.678788	0.027512
H	-6.639625	1.743799	-1.535217
H	-6.342608	0.394824	-0.445031
H	-1.665704	0.806082	-1.112854
H	-1.738108	0.901221	0.642705
H	-2.128157	-1.609600	-1.066085
H	-2.305026	-1.584457	0.686618
H	1.763693	-1.652072	-1.165944
H	1.976060	-1.012241	3.079088
H	4.415045	-1.178187	2.975041

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	1.720687
Cl2	C21	1.716598
O3	C15	1.319715
O3	C14	1.438756
O4	C15	1.209685
N5	C6	1.465977
N5	C11	1.452516
N5	C8	1.455678
C6	C7	1.528194
C6	H22	1.094791
C6	C12	1.530938
C7	C9	1.523371
C7	H24	1.092648
C7	H23	1.094036
C8	H26	1.091527
C8	C10	1.520094
C8	H25	1.102466
C9	H27	1.092395
C9	C10	1.522620
C9	H28	1.094180
C10	H29	1.092276
C10	H30	1.094155
C11	H31	1.093503
C11	H32	1.101649
C11	C13	1.524358
C12	H35	1.091101
C12	H34	1.090631
C12	H33	1.091350
C13	H37	1.091582
C13	C14	1.516553
C13	H36	1.092380
C14	H38	1.088929
C14	H39	1.091453
C15	C16	1.485382
C16	C17	1.390690
C16	C18	1.391586
C17	C19	1.384086
C17	H40	1.080776
C18	C20	1.381483
C18	H41	1.080948
C19	C21	1.391539
C20	H42	1.081085
C20	C21	1.386558

Solvation input


CPCM Dielectric	-0.02106877Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1748.07792098	Eh
Nuclear Repulsion	1842.73002949	Eh
Electronic Energy	-3590.80795046	Eh
One Electron Energy	-6057.53244811	Eh
Two Electron Energy	2466.72449764	Eh
Potential Energy	-3491.09348336	Eh
Kinetic Energy	1743.01556238	Eh
Virial Ratio	2.00290437
Dispersion correction	-0.018525127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-81.56474	80.41247	-1.15227
y	34.09374	-34.12095	-0.02721
z	-5.19975	4.54902	-0.65074
μ [Debye]			3.36433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07792098	Eh
Final Single Point Energy	-1748.0964461
CPCM Dielectric	-0.02106877	Eh
Nuclear Repulsion	1842.73002949	Eh
Dispersion correction	-0.018525127	Eh

Report data

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