piperalin_CONF1_gas

Title:	piperalin_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435261
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_CONF1_gas
Cl	3.220280	-0.434578	-1.998577
Cl	4.611556	0.676925	0.591830
O	-1.284260	-2.245260	-0.170436
O	-1.542133	-1.552868	1.949936
N	-2.600682	0.488815	-0.305398
C	-2.707926	1.481215	0.765326
C	-1.394649	2.255160	0.877673
C	-2.258816	1.064716	-1.592792
C	-0.991780	2.900608	-0.441741
C	-0.951741	1.840567	-1.532268
C	-3.757280	-0.382888	-0.374176
C	-3.910489	2.425776	0.649386
C	-3.499885	-1.728454	-1.047532
C	-2.632412	-2.699051	-0.269671
C	-0.895392	-1.632584	0.939750
C	0.483987	-1.089567	0.816018
C	1.154516	-1.048474	-0.399011
C	1.100931	-0.587649	1.956326
C	2.424220	-0.500638	-0.477486
C	2.371484	-0.051010	1.882390
C	3.038401	-0.001275	0.666374
H	-2.828745	0.911481	1.691917
H	-0.608585	1.562352	1.188096
H	-1.482995	3.005334	1.667295
H	-3.059099	1.720510	-1.979389
H	-2.155764	0.258820	-2.322457
H	-0.017661	3.384299	-0.343518
H	-1.699152	3.689776	-0.714506
H	-0.752899	2.289229	-2.508188
H	-0.133914	1.145059	-1.328216
H	-4.099745	-0.572399	0.647341
H	-4.602099	0.097438	-0.895592
H	-3.940478	3.095922	1.509825
H	-3.880616	3.048784	-0.245056
H	-4.855580	1.881534	0.636509
H	-4.467872	-2.219870	-1.186044
H	-3.094610	-1.596345	-2.053619
H	-2.579709	-3.652965	-0.796459
H	-3.046734	-2.885368	0.722505
H	0.692104	-1.429018	-1.298145
H	0.580439	-0.615460	2.903345
H	2.854917	0.337819	2.767534

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	1.718078
Cl2	C21	1.714739
O3	C15	1.326312
O3	C14	1.425934
O4	C15	1.202125
N5	C8	1.451178
N5	C6	1.463834
N5	C11	1.449936
C6	H22	1.094424
C6	C12	1.533556
C6	C7	1.528499
C7	H24	1.092735
C7	H23	1.092814
C7	C9	1.523076
C8	H26	1.092016
C8	H25	1.104525
C8	C10	1.521201
C9	H27	1.092022
C9	C10	1.521361
C9	H28	1.094332
C10	H29	1.092362
C10	H30	1.092799
C11	H31	1.093935
C11	C13	1.526502
C11	H32	1.102863
C12	H35	1.090671
C12	H33	1.091032
C12	H34	1.090439
C13	H37	1.092663
C13	H36	1.094383
C13	C14	1.516455
C14	H39	1.091233
C14	H38	1.090979
C15	C16	1.487570
C16	C18	1.390268
C16	C17	1.388378
C17	C19	1.385074
C17	H40	1.080315
C18	C20	1.381214
C18	H41	1.080986
C19	C21	1.391042
C20	C21	1.387785
C20	H42	1.080914

Total SCF energy

	Value	Units
Total Energy	-1748.06813713	Eh
Nuclear Repulsion	2089.41500030	Eh
Electronic Energy	-3837.48313742	Eh
One Electron Energy	-6551.15519546	Eh
Two Electron Energy	2713.67205803	Eh
Potential Energy	-3491.12922894	Eh
Kinetic Energy	1743.06109181	Eh
Virial Ratio	2.00287256
Dispersion correction	-0.025777134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.24428	50.42792	-0.81636
y	12.49307	-12.52983	-0.03677
z	0.02258	-0.29038	-0.26780
μ [Debye]			2.18583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06813713	Eh
Final Single Point Energy	-1748.09391426
Nuclear Repulsion	2089.4150003	Eh
Dispersion correction	-0.025777134	Eh

Report data

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