piperalin_CONF159_gas

Title:	piperalin_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435244
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_CONF159_gas
Cl	3.542064	-1.129288	-2.017852
Cl	5.595796	-1.032687	0.363041
O	-1.027285	-1.246938	0.424742
O	-0.698360	-1.193586	2.635789
N	-3.193484	1.270516	-0.722734
C	-4.629454	1.524596	-0.731238
C	-4.967483	2.511845	0.387209
C	-2.384456	2.459600	-0.897251
C	-4.153109	3.795302	0.281173
C	-2.667833	3.466434	0.207989
C	-2.770102	0.125330	-1.495552
C	-5.194220	1.980625	-2.082155
C	-3.068701	-1.194291	-0.786177
C	-2.449227	-1.280848	0.590723
C	-0.272628	-1.196775	1.512588
C	1.178614	-1.153565	1.184741
C	1.639928	-1.160490	-0.125545
C	2.091688	-1.107433	2.232552
C	2.999033	-1.121152	-0.387648
C	3.447573	-1.070226	1.972741
C	3.908922	-1.077278	0.664109
H	-5.123501	0.580228	-0.481165
H	-4.755473	2.032026	1.346916
H	-6.038056	2.730587	0.372073
H	-2.526551	2.940994	-1.879853
H	-1.333625	2.164229	-0.853164
H	-4.360155	4.443221	1.135513
H	-4.450206	4.361555	-0.606981
H	-2.077608	4.370293	0.040452
H	-2.340976	3.039733	1.160487
H	-3.205606	0.093379	-2.505520
H	-1.691649	0.200567	-1.647781
H	-4.802818	2.947443	-2.398824
H	-4.976613	1.266006	-2.876575
H	-6.279533	2.072695	-2.024058
H	-4.146854	-1.334547	-0.672627
H	-2.725355	-2.024413	-1.409355
H	-2.734515	-2.206352	1.096535
H	-2.770688	-0.440171	1.207278
H	0.949232	-1.198657	-0.955233
H	1.735867	-1.101316	3.253228
H	4.160237	-1.035531	2.784672

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	1.718288
Cl2	C21	1.714110
O3	C14	1.431998
O3	C15	1.324927
O4	C15	1.201182
N5	C6	1.458300
N5	C11	1.444974
N5	C8	1.448759
C6	C12	1.533591
C6	C7	1.529656
C6	H22	1.094737
C7	C9	1.523716
C7	H23	1.093715
C7	H24	1.092796
C8	H25	1.103376
C8	H26	1.092444
C8	C10	1.521701
C9	H27	1.092046
C9	H28	1.094407
C9	C10	1.523008
C10	H29	1.092426
C10	H30	1.093692
C11	C13	1.527669
C11	H31	1.100327
C11	H32	1.091740
C12	H33	1.090051
C12	H35	1.090760
C12	H34	1.090475
C13	H37	1.093316
C13	H36	1.093151
C13	C14	1.512314
C14	H39	1.090970
C14	H38	1.092608
C15	C16	1.488440
C16	C18	1.390590
C16	C17	1.389139
C17	C19	1.384706
C17	H40	1.080231
C18	H41	1.080937
C18	C20	1.381054
C19	C21	1.391408
C20	C21	1.387592
C20	H42	1.080891

Total SCF energy

	Value	Units
Total Energy	-1748.06934990	Eh
Nuclear Repulsion	1930.94283690	Eh
Electronic Energy	-3679.01218680	Eh
One Electron Energy	-6233.81168435	Eh
Two Electron Energy	2554.79949754	Eh
Potential Energy	-3491.12971063	Eh
Kinetic Energy	1743.06036073	Eh
Virial Ratio	2.00287368
Dispersion correction	-0.020262361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.29644	66.47524	-0.82120
y	25.69584	-25.48239	0.21344
z	-3.52244	3.11451	-0.40793
μ [Debye]			2.39298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.0693499	Eh
Final Single Point Energy	-1748.08961226
Nuclear Repulsion	1930.9428369	Eh
Dispersion correction	-0.020262361	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License