piperalin_CONF78_gas

Title:	piperalin_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435191
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_CONF78_gas
Cl	4.658806	0.953951	0.475558
Cl	5.367420	-2.006753	-0.307363
O	-1.118628	-1.440310	0.917717
O	-0.508814	0.653964	1.455617
N	-3.427736	1.025775	-0.599058
C	-4.854085	1.322051	-0.606127
C	-5.117760	2.516213	0.313668
C	-2.594085	2.129064	-1.031929
C	-4.270394	3.725974	-0.062803
C	-2.799428	3.335598	-0.128745
C	-3.068434	-0.269264	-1.126887
C	-5.458520	1.535080	-1.999965
C	-3.301313	-1.388113	-0.112716
C	-2.512899	-1.213308	1.169171
C	-0.243929	-0.455775	1.079440
C	1.138969	-0.888131	0.731794
C	2.140200	0.074401	0.764087
C	1.457165	-2.196412	0.381325
C	3.443775	-0.258399	0.442086
C	2.760970	-2.532277	0.067835
C	3.758782	-1.568721	0.093128
H	-5.364222	0.459021	-0.165405
H	-4.880484	2.219988	1.339273
H	-6.181267	2.767719	0.293056
H	-2.771384	2.416949	-2.082303
H	-1.551421	1.813453	-0.970396
H	-4.422403	4.529609	0.661145
H	-4.590866	4.126425	-1.029751
H	-2.194013	4.170276	-0.489610
H	-2.435663	3.081118	0.870119
H	-3.595269	-0.522053	-2.059477
H	-2.009448	-0.251323	-1.396044
H	-5.066191	2.421929	-2.497832
H	-5.272756	0.684774	-2.657213
H	-6.540412	1.654254	-1.927846
H	-4.359741	-1.435672	0.158275
H	-3.067114	-2.352518	-0.571658
H	-2.811248	-1.955524	1.911391
H	-2.673980	-0.217241	1.579945
H	1.899339	1.091818	1.039959
H	0.693730	-2.959944	0.352194
H	3.013719	-3.548204	-0.201396

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	1.716745
Cl2	C21	1.714637
O3	C15	1.326862
O3	C14	1.434835
O4	C15	1.201330
N5	C11	1.443893
N5	C6	1.456812
N5	C8	1.448999
C6	C12	1.534115
C6	H22	1.095124
C6	C7	1.530219
C7	C9	1.524231
C7	H23	1.093579
C7	H24	1.093036
C8	H26	1.091121
C8	C10	1.521063
C8	H25	1.103448
C9	H27	1.092262
C9	H28	1.094555
C9	C10	1.523313
C10	H29	1.092446
C10	H30	1.093076
C11	H31	1.100537
C11	C13	1.527939
C11	H32	1.092803
C12	H33	1.090089
C12	H35	1.090823
C12	H34	1.090644
C13	H37	1.093414
C13	H36	1.093603
C13	C14	1.515054
C14	H39	1.089418
C14	H38	1.091232
C15	C16	1.490032
C16	C18	1.391286
C16	C17	1.389235
C17	C19	1.383383
C17	H40	1.081322
C18	C20	1.382385
C18	H41	1.080122
C19	C21	1.392101
C20	H42	1.080960
C20	C21	1.387339

Total SCF energy

	Value	Units
Total Energy	-1748.06763996	Eh
Nuclear Repulsion	1940.09757845	Eh
Electronic Energy	-3688.16521841	Eh
One Electron Energy	-6252.42878086	Eh
Two Electron Energy	2564.26356245	Eh
Potential Energy	-3491.11201363	Eh
Kinetic Energy	1743.04437367	Eh
Virial Ratio	2.00288189
Dispersion correction	-0.021234673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-72.79685	71.72493	-1.07192
y	16.96622	-17.78402	-0.81780
z	-8.96308	8.62370	-0.33938
μ [Debye]			3.53392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06763996	Eh
Final Single Point Energy	-1748.08887464
Nuclear Repulsion	1940.09757845	Eh
Dispersion correction	-0.021234673	Eh

Report data

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