piperalin_CONF3_gas

Title:	piperalin_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435217
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_CONF3_gas
Cl	3.409136	0.595222	2.221250
Cl	4.581755	0.409130	-0.690234
O	-1.437643	-2.350718	-0.454636
O	-1.353119	-1.584327	1.653558
N	-2.670486	0.428608	-0.480796
C	-2.587443	1.445956	0.568375
C	-1.242842	2.166546	0.475915
C	-2.493947	0.963226	-1.818061
C	-1.002727	2.763735	-0.904123
C	-1.161273	1.682852	-1.963283
C	-3.855876	-0.398099	-0.362951
C	-3.756058	2.439129	0.598324
C	-3.738684	-1.771771	-1.019153
C	-2.801411	-2.749863	-0.335622
C	-0.865256	-1.721937	0.563524
C	0.497461	-1.235686	0.215143
C	1.247012	-0.645026	1.224117
C	1.026324	-1.327312	-1.067769
C	2.506510	-0.138052	0.957733
C	2.284005	-0.819850	-1.336568
C	3.027863	-0.221181	-0.330435
H	-2.599173	0.900663	1.517235
H	-0.447735	1.451259	0.696762
H	-1.193912	2.939527	1.246618
H	-3.313714	1.645680	-2.104017
H	-2.528278	0.138957	-2.533611
H	-0.005285	3.205093	-0.954815
H	-1.708477	3.577673	-1.095969
H	-1.088591	2.107103	-2.967493
H	-0.351341	0.955610	-1.863394
H	-4.061008	-0.545293	0.701439
H	-4.746970	0.100190	-0.780484
H	-3.641984	3.121717	1.441573
H	-3.822636	3.047779	-0.304147
H	-4.715199	1.935179	0.723909
H	-4.731611	-2.231344	-1.005954
H	-3.472145	-1.683540	-2.075092
H	-2.862845	-3.723760	-0.823096
H	-3.071105	-2.880797	0.713507
H	0.840259	-0.572587	2.223399
H	0.458989	-1.783215	-1.865629
H	2.696943	-0.881510	-2.333523

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	1.717236
Cl2	C21	1.715030
O3	C14	1.425954
O3	C15	1.326515
O4	C15	1.202132
N5	C6	1.463780
N5	C8	1.450951
N5	C11	1.449994
C6	H22	1.094448
C6	C12	1.533933
C6	C7	1.528316
C7	C9	1.522759
C7	H23	1.092064
C7	H24	1.092647
C8	H26	1.092067
C8	H25	1.104324
C8	C10	1.521503
C9	C10	1.521599
C9	H27	1.091905
C9	H28	1.094250
C10	H30	1.093091
C10	H29	1.092570
C11	H31	1.093925
C11	C13	1.526863
C11	H32	1.103030
C12	H33	1.090875
C12	H35	1.090728
C12	H34	1.090569
C13	H37	1.092628
C13	H36	1.094205
C13	C14	1.517353
C14	H39	1.091123
C14	H38	1.090816
C15	C16	1.488223
C16	C17	1.388789
C16	C18	1.390667
C17	C19	1.383589
C17	H40	1.081323
C18	C20	1.382582
C18	H41	1.079952
C19	C21	1.392155
C20	C21	1.387095
C20	H42	1.080851

Total SCF energy

	Value	Units
Total Energy	-1748.06810332	Eh
Nuclear Repulsion	2082.63111747	Eh
Electronic Energy	-3830.69922079	Eh
One Electron Energy	-6537.59993492	Eh
Two Electron Energy	2706.90071413	Eh
Potential Energy	-3491.12435298	Eh
Kinetic Energy	1743.05624966	Eh
Virial Ratio	2.00287533
Dispersion correction	-0.025647691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.47600	51.52930	-0.94670
y	9.02177	-9.26874	-0.24697
z	-12.81258	11.78042	-1.03217
μ [Debye]			3.61490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06810332	Eh
Final Single Point Energy	-1748.09375101
Nuclear Repulsion	2082.63111747	Eh
Dispersion correction	-0.025647691	Eh

Report data

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