piperalin_CONF58_water

Title:	piperalin_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435023
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_CONF58_water
Cl	4.298935	-3.191909	-0.917567
Cl	5.884476	-1.965541	1.500797
O	-0.169910	-0.529373	-0.807493
O	-0.052003	1.024342	0.797614
N	-4.103670	1.292979	-1.032464
C	-3.894876	1.987148	0.242308
C	-3.981079	3.498123	0.018562
C	-5.374437	1.629092	-1.657392
C	-5.295899	3.912889	-0.629660
C	-5.504222	3.122372	-1.912566
C	-3.945568	-0.149373	-0.955453
C	-4.812351	1.534896	1.382215
C	-2.591108	-0.610869	-0.431631
C	-1.450762	-0.047100	-1.255859
C	0.426011	0.092759	0.190792
C	1.772085	-0.458731	0.494293
C	2.339506	-1.476580	-0.264848
C	2.481584	0.081792	1.562833
C	3.607113	-1.941267	0.040592
C	3.744178	-0.386759	1.870908
C	4.312075	-1.397852	1.110573
H	-2.868271	1.778664	0.557604
H	-3.151352	3.810312	-0.623489
H	-3.841773	4.007128	0.975007
H	-6.236451	1.284570	-1.062104
H	-5.434229	1.092040	-2.607406
H	-5.293604	4.985698	-0.835151
H	-6.129967	3.731869	0.054512
H	-6.486556	3.327772	-2.342859
H	-4.762189	3.428658	-2.655586
H	-4.728723	-0.628118	-0.347838
H	-4.076090	-0.544454	-1.967614
H	-5.869852	1.687904	1.163246
H	-4.676569	0.479234	1.620862
H	-4.582791	2.098509	2.287717
H	-2.473069	-0.351581	0.622898
H	-2.572339	-1.701677	-0.486616
H	-1.449994	1.042536	-1.261062
H	-1.524975	-0.387113	-2.288334
H	1.810345	-1.913064	-1.100238
H	2.053647	0.872248	2.163516
H	4.291993	0.033952	2.702927

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	1.720695
Cl2	C21	1.716680
O3	C15	1.318614
O3	C14	1.440209
O4	C15	1.210197
N5	C6	1.466461
N5	C11	1.453033
N5	C8	1.455457
C6	H22	1.093981
C6	C7	1.529882
C6	C12	1.531561
C7	H23	1.094595
C7	H24	1.092373
C7	C9	1.523474
C8	H25	1.102783
C8	H26	1.092944
C8	C10	1.520475
C9	H27	1.092315
C9	C10	1.521237
C9	H28	1.093860
C10	H29	1.091935
C10	H30	1.093848
C11	H31	1.100784
C11	H32	1.094347
C11	C13	1.523788
C12	H33	1.090719
C12	H34	1.090785
C12	H35	1.091005
C13	H37	1.092354
C13	C14	1.515776
C13	H36	1.092335
C14	H39	1.089551
C14	H38	1.089649
C15	C16	1.485991
C16	C17	1.390783
C16	C18	1.391881
C17	C19	1.384216
C17	H40	1.080928
C18	C20	1.381519
C18	H41	1.081097
C19	C21	1.391808
C20	H42	1.081367
C20	C21	1.386696

Solvation input


CPCM Dielectric	-0.01878860Eh
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	-1748.07710757	Eh
Nuclear Repulsion	1885.57983246	Eh
Electronic Energy	-3633.65694003	Eh
One Electron Energy	-6143.49887861	Eh
Two Electron Energy	2509.84193858	Eh
Potential Energy	-3491.08021938	Eh
Kinetic Energy	1743.00311181	Eh
Virial Ratio	2.00291107
Dispersion correction	-0.019892446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-78.17651	77.04755	-1.12896
y	34.14145	-34.29495	-0.15349
z	-5.79259	5.64262	-0.14996
μ [Debye]			2.92097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07710757	Eh
Final Single Point Energy	-1748.09700002
CPCM Dielectric	-0.0187886	Eh
Nuclear Repulsion	1885.57983246	Eh
Dispersion correction	-0.019892446	Eh

Report data

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