piperalin_CONF189_water

Title:	piperalin_CONF189_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435055
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_CONF189_water
Cl	3.216546	0.206135	2.804605
Cl	5.404694	-0.152291	0.583614
O	-0.992618	-1.899201	0.606060
O	-0.469552	-2.624298	-1.444455
N	-3.742343	1.208134	-0.527754
C	-2.848354	1.568490	-1.638338
C	-3.513018	2.635810	-2.508004
C	-4.109497	2.361754	0.282792
C	-3.914682	3.865813	-1.707634
C	-4.791019	3.442820	-0.538476
C	-3.211138	0.150992	0.318953
C	-1.433346	1.983772	-1.226483
C	-3.129523	-1.201488	-0.377643
C	-2.383096	-2.238810	0.435536
C	-0.162500	-2.098310	-0.398875
C	1.210795	-1.606922	-0.116910
C	1.538496	-0.996367	1.088854
C	2.185014	-1.760427	-1.098385
C	2.829397	-0.547692	1.307303
C	3.473705	-1.312760	-0.879854
C	3.800408	-0.705312	0.323239
H	-2.743742	0.680589	-2.266596
H	-4.403603	2.208314	-2.978169
H	-2.833024	2.904680	-3.319690
H	-3.243713	2.798556	0.806835
H	-4.791141	2.019363	1.065112
H	-4.439969	4.578875	-2.346823
H	-3.025973	4.382703	-1.333051
H	-5.019436	4.292493	0.108791
H	-5.746615	3.065323	-0.914573
H	-2.234735	0.419947	0.746303
H	-3.884361	0.045314	1.173541
H	-1.417930	2.829059	-0.537335
H	-0.886748	1.165601	-0.754670
H	-0.864064	2.274253	-2.110812
H	-4.138968	-1.588039	-0.537979
H	-2.678487	-1.120794	-1.367574
H	-2.470549	-3.229451	-0.011707
H	-2.772522	-2.294941	1.451398
H	0.801282	-0.862178	1.867553
H	1.947412	-2.231467	-2.041815
H	4.227386	-1.435175	-1.645118

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	1.720480
Cl2	C21	1.716788
O3	C15	1.318573
O3	C14	1.441472
O4	C15	1.210034
N5	C6	1.470534
N5	C11	1.454868
N5	C8	1.456923
C6	H22	1.092712
C6	C7	1.528813
C6	C12	1.531121
C7	H23	1.094052
C7	H24	1.092482
C7	C9	1.521458
C8	H25	1.102270
C8	C10	1.519097
C8	H26	1.092655
C9	H27	1.092221
C9	H28	1.094208
C9	C10	1.521125
C10	H30	1.094128
C10	H29	1.092279
C11	C13	1.523519
C11	H32	1.093031
C11	H31	1.099240
C12	H34	1.091229
C12	H33	1.090721
C12	H35	1.091100
C13	H36	1.092753
C13	H37	1.090829
C13	C14	1.514744
C14	H38	1.090433
C14	H39	1.089394
C15	C16	1.485566
C16	C17	1.390695
C16	C18	1.391388
C17	H40	1.080677
C17	C19	1.383999
C18	C20	1.381624
C18	H41	1.080923
C19	C21	1.391434
C20	H42	1.081041
C20	C21	1.386781

Solvation input


CPCM Dielectric	-0.02085040Eh
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	-1748.07730700	Eh
Nuclear Repulsion	1942.17886431	Eh
Electronic Energy	-3690.25617131	Eh
One Electron Energy	-6256.29097188	Eh
Two Electron Energy	2566.03480057	Eh
Potential Energy	-3491.09945366	Eh
Kinetic Energy	1743.02214666	Eh
Virial Ratio	2.00290023
Dispersion correction	-0.020589298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.36980	58.86899	-0.50081
y	18.95849	-18.75564	0.20285
z	-18.75933	19.09619	0.33686
μ [Debye]			1.61846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.077307	Eh
Final Single Point Energy	-1748.0978963
CPCM Dielectric	-0.0208504	Eh
Nuclear Repulsion	1942.17886431	Eh
Dispersion correction	-0.020589298	Eh

Report data

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