piperalin_CONF157_water

Title:	piperalin_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435074
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_CONF157_water
Cl	3.493650	1.198211	-0.164194
Cl	5.623463	-1.107304	-0.143574
O	-0.889904	-1.293010	1.090931
O	-0.436647	-3.446073	1.467527
N	-3.755802	1.492677	-0.487417
C	-4.384452	1.602428	-1.806711
C	-5.215275	2.884522	-1.867502
C	-2.904722	2.632291	-0.178427
C	-4.389767	4.122088	-1.535104
C	-3.689953	3.933058	-0.196463
C	-3.057707	0.232610	-0.297182
C	-3.422454	1.498574	-2.993698
C	-3.007111	-0.186171	1.168465
C	-2.283537	-1.491824	1.396894
C	-0.081875	-2.331311	1.158448
C	1.325464	-1.990721	0.826793
C	1.711298	-0.690858	0.516839
C	2.273871	-3.009024	0.831270
C	3.033965	-0.416228	0.216652
C	3.594152	-2.734145	0.530869
C	3.979205	-1.437418	0.224043
H	-5.078725	0.759425	-1.885716
H	-6.042773	2.805175	-1.156023
H	-5.665115	2.974752	-2.859048
H	-2.050555	2.712273	-0.871084
H	-2.470152	2.487969	0.812571
H	-5.029308	5.007453	-1.514752
H	-3.643974	4.300373	-2.316081
H	-3.015112	4.765507	0.013367
H	-4.432120	3.917578	0.607297
H	-3.591406	-0.545033	-0.850753
H	-2.041151	0.262062	-0.717289
H	-2.681733	2.299479	-3.013609
H	-2.882159	0.550519	-2.993449
H	-3.980741	1.549697	-3.930402
H	-2.556529	0.590602	1.791827
H	-4.026063	-0.324224	1.536500
H	-2.688223	-2.280925	0.758934
H	-2.379659	-1.809714	2.436590
H	0.994564	0.118345	0.505640
H	1.988441	-4.024868	1.067481
H	4.327926	-3.528457	0.534342

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	1.721269
Cl2	C21	1.716887
O3	C14	1.440609
O3	C15	1.317398
O4	C15	1.209995
N5	C6	1.465532
N5	C11	1.453030
N5	C8	1.455518
C6	C7	1.528963
C6	H22	1.094948
C6	C12	1.531393
C7	H23	1.094190
C7	H24	1.092548
C7	C9	1.524310
C8	C10	1.519509
C8	H25	1.102621
C8	H26	1.091676
C9	H27	1.092382
C9	H28	1.094494
C9	C10	1.522311
C10	H29	1.091975
C10	H30	1.094112
C11	C13	1.525142
C11	H31	1.093620
C11	H32	1.100338
C12	H33	1.091106
C12	H34	1.091204
C12	H35	1.091656
C13	H37	1.092141
C13	H36	1.093152
C13	C14	1.510122
C14	H39	1.091449
C14	H38	1.092449
C15	C16	1.485463
C16	C18	1.391559
C16	C17	1.390893
C17	C19	1.383829
C17	H40	1.081038
C18	H41	1.081298
C18	C20	1.381644
C19	C21	1.391532
C20	C21	1.387050
C20	H42	1.081373

Solvation input


CPCM Dielectric	-0.02096973Eh
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	-1748.07906498	Eh
Nuclear Repulsion	1893.58487152	Eh
Electronic Energy	-3641.66393650	Eh
One Electron Energy	-6158.95927792	Eh
Two Electron Energy	2517.29534142	Eh
Potential Energy	-3491.08774888	Eh
Kinetic Energy	1743.00868390	Eh
Virial Ratio	2.00290898
Dispersion correction	-0.018963583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.37040	64.77406	-0.59634
y	20.87740	-20.51192	0.36548
z	-10.17827	9.88624	-0.29203
μ [Debye]			1.92654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07906498	Eh
Final Single Point Energy	-1748.09802856
CPCM Dielectric	-0.02096973	Eh
Nuclear Repulsion	1893.58487152	Eh
Dispersion correction	-0.018963583	Eh

Report data

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