piperalin_CONF54_gas

Title:	piperalin_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435202
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_CONF54_gas
Cl	4.054441	0.992740	1.340491
Cl	4.878299	-0.976214	-0.965343
O	-1.489013	-1.855906	0.636649
O	-1.008075	-0.238532	2.119970
N	-2.825766	0.619720	-0.691388
C	-4.022272	1.303339	-0.215566
C	-3.608848	2.398470	0.768440
C	-1.863762	1.491513	-1.336041
C	-2.609001	3.367830	0.151113
C	-1.413856	2.596354	-0.391908
C	-3.060115	-0.621704	-1.387740
C	-4.939179	1.839593	-1.322022
C	-3.608806	-1.718754	-0.474629
C	-2.897249	-1.784021	0.864914
C	-0.688949	-0.977759	1.229115
C	0.686787	-1.017970	0.659104
C	1.625471	-0.136789	1.180583
C	1.055017	-1.882451	-0.367059
C	2.916648	-0.113038	0.684697
C	2.346447	-1.863720	-0.860093
C	3.282379	-0.982197	-0.339381
H	-4.605651	0.571845	0.353700
H	-3.150337	1.921260	1.638801
H	-4.497205	2.927759	1.121956
H	-2.247061	1.937715	-2.269755
H	-0.998453	0.887414	-1.621630
H	-2.286603	4.098558	0.895844
H	-3.079600	3.941333	-0.653643
H	-0.723369	3.262231	-0.913869
H	-0.864812	2.147589	0.439612
H	-3.722541	-0.524110	-2.263010
H	-2.100272	-0.957922	-1.786752
H	-5.273250	1.047135	-1.992789
H	-5.832476	2.288786	-0.886041
H	-4.457569	2.602645	-1.933839
H	-4.674240	-1.576021	-0.273430
H	-3.532130	-2.674807	-0.998641
H	-3.191603	-2.678404	1.418554
H	-3.132128	-0.916323	1.478871
H	1.345192	0.536281	1.979095
H	0.340478	-2.576402	-0.784705
H	2.638141	-2.535844	-1.654870

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	1.716795
Cl2	C21	1.714300
O3	C15	1.327502
O3	C14	1.428426
O4	C15	1.200800
N5	C11	1.442553
N5	C6	1.457864
N5	C8	1.449501
C6	C12	1.533796
C6	C7	1.529215
C6	H22	1.095207
C7	C9	1.523301
C7	H23	1.093385
C7	H24	1.092840
C8	H25	1.103556
C8	H26	1.093278
C8	C10	1.521340
C9	H27	1.092029
C9	H28	1.094532
C9	C10	1.522635
C10	H30	1.092824
C10	H29	1.092066
C11	H31	1.102012
C11	C13	1.529167
C11	H32	1.092498
C12	H33	1.090652
C12	H35	1.090191
C12	H34	1.090795
C13	H36	1.093619
C13	H37	1.092934
C13	C14	1.518206
C14	H39	1.088582
C14	H38	1.092283
C15	C16	1.489691
C16	C18	1.391377
C16	C17	1.389082
C17	C19	1.383331
C17	H40	1.081296
C18	C20	1.382471
C18	H41	1.080075
C19	C21	1.392096
C20	H42	1.080975
C20	C21	1.387153

Total SCF energy

	Value	Units
Total Energy	-1748.06708382	Eh
Nuclear Repulsion	2025.14898690	Eh
Electronic Energy	-3773.21607072	Eh
One Electron Energy	-6422.49318510	Eh
Two Electron Energy	2649.27711438	Eh
Potential Energy	-3491.11975097	Eh
Kinetic Energy	1743.05266715	Eh
Virial Ratio	2.00287680
Dispersion correction	-0.023846519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.76043	60.72118	-1.03925
y	12.19167	-12.76484	-0.57318
z	-9.92839	9.11369	-0.81470
μ [Debye]			3.65905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06708382	Eh
Final Single Point Energy	-1748.09093034
Nuclear Repulsion	2025.1489869	Eh
Dispersion correction	-0.023846519	Eh

Report data

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