piperalin_CONF229_water

Title:	piperalin_CONF229_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435046
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_CONF229_water
Cl	4.734462	-1.088964	2.821309
Cl	6.141998	-1.588709	0.059211
O	-0.437353	-1.402323	-0.716424
O	-0.372773	-1.016469	1.485833
N	-4.287783	1.586192	-1.400874
C	-3.890981	2.670525	-0.495489
C	-4.366485	4.007309	-1.065963
C	-5.727442	1.539436	-1.612238
C	-5.867089	4.026932	-1.324367
C	-6.256501	2.839689	-2.193267
C	-3.803629	0.276645	-0.998625
C	-4.331857	2.492648	0.959711
C	-2.287878	0.188071	-0.876281
C	-1.867533	-1.265459	-0.765821
C	0.184922	-1.233868	0.434638
C	1.661192	-1.340278	0.301863
C	2.427156	-1.199283	1.453407
C	2.289845	-1.558581	-0.920861
C	3.805906	-1.274427	1.384909
C	3.668849	-1.634528	-0.988605
C	4.430953	-1.493210	0.160889
H	-2.798058	2.701627	-0.496638
H	-3.838055	4.201651	-2.004046
H	-4.082528	4.808012	-0.378964
H	-6.278513	1.301977	-0.687818
H	-5.939848	0.721090	-2.304543
H	-6.154162	4.964633	-1.805624
H	-6.414155	3.986295	-0.377712
H	-7.341951	2.770432	-2.292685
H	-5.855285	2.975661	-3.201994
H	-4.259803	-0.071067	-0.058370
H	-4.130597	-0.434009	-1.764037
H	-3.922755	1.583127	1.402501
H	-3.970374	3.329214	1.559875
H	-5.415686	2.454326	1.075896
H	-1.819504	0.630702	-1.758628
H	-1.937270	0.743691	-0.004033
H	-2.161582	-1.817700	-1.657281
H	-2.324076	-1.754555	0.096504
H	1.952512	-1.028389	2.409950
H	1.720590	-1.668678	-1.832313
H	4.155082	-1.803306	-1.939438

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	1.720424
Cl2	C21	1.716722
O3	C15	1.319298
O3	C14	1.437563
O4	C15	1.209668
N5	C6	1.467294
N5	C11	1.452970
N5	C8	1.455843
C6	H22	1.093366
C6	C7	1.529227
C6	C12	1.530888
C7	C9	1.522816
C7	H24	1.092577
C7	H23	1.094078
C8	H25	1.102097
C8	H26	1.092745
C8	C10	1.519262
C9	H28	1.094115
C9	H27	1.092384
C9	C10	1.521898
C10	H29	1.092191
C10	H30	1.094072
C11	H32	1.094437
C11	H31	1.101398
C11	C13	1.523258
C12	H35	1.090712
C12	H33	1.091172
C12	H34	1.091196
C13	C14	1.517116
C13	H37	1.091996
C13	H36	1.092626
C14	H38	1.089099
C14	H39	1.091444
C15	C16	1.486044
C16	C18	1.392090
C16	C17	1.390192
C17	C19	1.382494
C17	H40	1.081419
C18	C20	1.382754
C18	H41	1.080239
C19	C21	1.391681
C20	H42	1.081199
C20	C21	1.386402

Solvation input


CPCM Dielectric	-0.02091578Eh
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	-1748.07815777	Eh
Nuclear Repulsion	1848.23358423	Eh
Electronic Energy	-3596.31174200	Eh
One Electron Energy	-6068.49307181	Eh
Two Electron Energy	2472.18132981	Eh
Potential Energy	-3491.09188074	Eh
Kinetic Energy	1743.01372297	Eh
Virial Ratio	2.00290556
Dispersion correction	-0.018792763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-81.16566	80.08160	-1.08405
y	30.29119	-30.44463	-0.15344
z	-18.89358	17.49757	-1.39601
μ [Debye]			4.50949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07815777	Eh
Final Single Point Energy	-1748.09695053
CPCM Dielectric	-0.02091578	Eh
Nuclear Repulsion	1848.23358423	Eh
Dispersion correction	-0.018792763	Eh

Report data

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