piperalin_CONF35_gas

Title:	piperalin_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435214
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_CONF35_gas
Cl	4.577002	0.599866	-0.744896
Cl	5.186901	-1.062443	1.853438
O	-1.142332	-1.837065	0.068995
O	-0.490882	-0.521000	-1.631715
N	-3.523152	0.892517	-0.244414
C	-2.698849	2.079621	-0.432668
C	-2.879819	2.588031	-1.862382
C	-4.933673	1.106860	-0.488657
C	-4.344355	2.841406	-2.199542
C	-5.169216	1.594428	-1.910501
C	-3.247690	0.140361	0.956906
C	-2.923541	3.180846	0.608885
C	-3.406569	-1.362708	0.734759
C	-2.509124	-1.899577	-0.360879
C	-0.261091	-1.120284	-0.616189
C	1.080743	-1.139119	0.029696
C	2.087319	-0.384692	-0.559233
C	1.354495	-1.869100	1.181932
C	3.353808	-0.350636	-0.004076
C	2.621345	-1.841195	1.734097
C	3.624808	-1.084033	1.147836
H	-1.659700	1.749935	-0.341146
H	-2.475690	1.833099	-2.541646
H	-2.288022	3.495266	-2.005577
H	-5.382867	1.818206	0.226646
H	-5.464058	0.162853	-0.341078
H	-4.444921	3.131337	-3.247682
H	-4.729921	3.681932	-1.613928
H	-6.233807	1.788048	-2.060967
H	-4.884712	0.799641	-2.605930
H	-2.219736	0.343448	1.269847
H	-3.879393	0.445375	1.806095
H	-3.929115	3.601223	0.572947
H	-2.761392	2.810428	1.622627
H	-2.223219	4.002150	0.450221
H	-3.222617	-1.894099	1.672483
H	-4.437909	-1.595302	0.454860
H	-2.650563	-1.330653	-1.278794
H	-2.723384	-2.951360	-0.559030
H	1.879349	0.182560	-1.455963
H	0.585541	-2.463254	1.653348
H	2.840836	-2.408867	2.627391

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	1.717111
Cl2	C21	1.714198
O3	C15	1.326589
O3	C14	1.434162
O4	C15	1.201349
N5	C8	1.447469
N5	C11	1.443879
N5	C6	1.457440
C6	C12	1.532324
C6	C7	1.528173
C6	H22	1.094029
C7	C9	1.524054
C7	H24	1.092613
C7	H23	1.092997
C8	C10	1.521461
C8	H26	1.092812
C8	H25	1.104286
C9	C10	1.522792
C9	H27	1.092141
C9	H28	1.094572
C10	H29	1.092466
C10	H30	1.093732
C11	H32	1.101455
C11	C13	1.527681
C11	H31	1.093557
C12	H34	1.091409
C12	H33	1.090499
C12	H35	1.090947
C13	H37	1.093666
C13	H36	1.093408
C13	C14	1.514615
C14	H38	1.089150
C14	H39	1.091521
C15	C16	1.489309
C16	C18	1.391208
C16	C17	1.388954
C17	C19	1.383240
C17	H40	1.081273
C18	C20	1.382235
C18	H41	1.080066
C19	C21	1.392197
C20	H42	1.080926
C20	C21	1.387060

Total SCF energy

	Value	Units
Total Energy	-1748.06889172	Eh
Nuclear Repulsion	1954.40550482	Eh
Electronic Energy	-3702.47439654	Eh
One Electron Energy	-6281.01851558	Eh
Two Electron Energy	2578.54411904	Eh
Potential Energy	-3491.12700072	Eh
Kinetic Energy	1743.05810900	Eh
Virial Ratio	2.00287471
Dispersion correction	-0.021395070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.24430	68.18293	-1.06137
y	16.44518	-16.88834	-0.44316
z	-5.85549	6.59129	0.73581
μ [Debye]			3.47056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06889172	Eh
Final Single Point Energy	-1748.09028679
Nuclear Repulsion	1954.40550482	Eh
Dispersion correction	-0.021395070	Eh

Report data

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