piperalin_CONF187_gas

Title:	piperalin_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435236
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_CONF187_gas
Cl	3.289725	0.290332	2.625471
Cl	5.410842	-0.308878	0.382203
O	-1.012669	-1.916148	0.741122
O	-0.563255	-2.825874	-1.256038
N	-3.595897	1.317390	-0.445225
C	-2.814584	1.667128	-1.629828
C	-3.679615	2.519873	-2.559321
C	-4.068879	2.472866	0.292105
C	-4.226655	3.756662	-1.858546
C	-4.952285	3.349737	-0.582924
C	-2.998284	0.299658	0.392189
C	-1.462197	2.332592	-1.345062
C	-3.098206	-1.091536	-0.228475
C	-2.415606	-2.165651	0.597127
C	-0.213328	-2.234369	-0.270279
C	1.180824	-1.762190	-0.053373
C	1.552642	-1.044667	1.076987
C	2.125742	-2.029936	-1.038380
C	2.855399	-0.596726	1.220541
C	3.424419	-1.582934	-0.896913
C	3.795961	-0.862941	0.230009
H	-2.603005	0.735472	-2.162417
H	-4.515906	1.907648	-2.907623
H	-3.100722	2.799918	-3.442754
H	-3.250765	3.081240	0.714325
H	-4.651142	2.115951	1.145225
H	-4.899316	4.300860	-2.525045
H	-3.413744	4.448126	-1.616833
H	-5.268973	4.229271	-0.017629
H	-5.855707	2.789519	-0.839637
H	-1.954573	0.524065	0.658480
H	-3.544526	0.285174	1.339980
H	-1.559022	3.292105	-0.836981
H	-0.817049	1.702670	-0.731867
H	-0.931906	2.512918	-2.280746
H	-4.153753	-1.358584	-0.323093
H	-2.692483	-1.108080	-1.241149
H	-2.580462	-3.152726	0.162542
H	-2.798202	-2.175607	1.618545
H	0.835919	-0.824407	1.854723
H	1.838585	-2.585899	-1.919675
H	4.160427	-1.786079	-1.661917

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	1.717364
Cl2	C21	1.714056
O3	C15	1.327834
O3	C14	1.432208
O4	C15	1.201685
N5	C6	1.461523
N5	C11	1.447129
N5	C8	1.449997
C6	H22	1.093801
C6	C7	1.529513
C6	C12	1.533912
C7	H24	1.092701
C7	C9	1.523150
C7	H23	1.093397
C8	H26	1.092809
C8	H25	1.103494
C8	C10	1.521507
C9	H27	1.092175
C9	H28	1.094245
C9	C10	1.522937
C10	H30	1.093580
C10	H29	1.092442
C11	H32	1.094028
C11	C13	1.526640
C11	H31	1.100274
C12	H35	1.090518
C12	H33	1.090040
C12	H34	1.090425
C13	H36	1.092907
C13	H37	1.091052
C13	C14	1.516999
C14	H38	1.091036
C14	H39	1.090767
C15	C16	1.487838
C16	C17	1.389533
C16	C18	1.390970
C17	C19	1.385076
C17	H40	1.080315
C18	C20	1.380719
C18	H41	1.080849
C19	C21	1.391647
C20	C21	1.387943
C20	H42	1.080836

Total SCF energy

	Value	Units
Total Energy	-1748.06747166	Eh
Nuclear Repulsion	1934.16319339	Eh
Electronic Energy	-3682.23066505	Eh
One Electron Energy	-6240.16665555	Eh
Two Electron Energy	2557.93599050	Eh
Potential Energy	-3491.11814328	Eh
Kinetic Energy	1743.05067162	Eh
Virial Ratio	2.00287817
Dispersion correction	-0.020143439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.30909	59.77080	-0.53829
y	20.34165	-20.14272	0.19893
z	-17.98261	18.08065	0.09804
μ [Debye]			1.47980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06747166	Eh
Final Single Point Energy	-1748.0876151
Nuclear Repulsion	1934.16319339	Eh
Dispersion correction	-0.020143439	Eh

Report data

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