piperalin_CONF9_gas

Title:	piperalin_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435184
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_CONF9_gas
Cl	2.779416	0.156505	2.747845
Cl	4.639607	0.654831	0.259095
O	-1.405403	-2.037621	0.620272
O	-1.080905	-2.267749	-1.590371
N	-2.544767	0.393409	-0.708384
C	-2.414972	1.347582	0.391597
C	-1.092085	2.104695	0.261367
C	-2.425398	0.993394	-2.025449
C	-0.936732	2.779127	-1.093823
C	-1.114531	1.743007	-2.192919
C	-3.715035	-0.460371	-0.639280
C	-3.597959	2.309409	0.558069
C	-3.761121	-1.393973	0.565332
C	-2.745101	-2.520961	0.548652
C	-0.716005	-1.899452	-0.506722
C	0.613638	-1.276470	-0.268376
C	1.041291	-0.900706	0.998314
C	1.442682	-1.059643	-1.362884
C	2.280385	-0.306102	1.170198
C	2.677568	-0.463950	-1.194660
C	3.103143	-0.083682	0.070507
H	-2.343381	0.763769	1.314072
H	-0.269623	1.399461	0.400808
H	-1.017848	2.834766	1.070871
H	-3.265518	1.672385	-2.254859
H	-2.474683	0.188316	-2.762058
H	0.043631	3.254589	-1.166524
H	-1.674111	3.579564	-1.212924
H	-1.089220	2.208429	-3.180689
H	-0.289532	1.026936	-2.155378
H	-4.653754	0.117069	-0.667415
H	-3.723047	-1.076155	-1.542917
H	-4.526323	1.783633	0.785089
H	-3.409841	2.994047	1.386254
H	-3.777148	2.915954	-0.330768
H	-3.691490	-0.839283	1.504231
H	-4.747475	-1.867311	0.579521
H	-2.877023	-3.145239	-0.336601
H	-2.874341	-3.152711	1.428686
H	0.412767	-1.058095	1.862669
H	1.114096	-1.354842	-2.349658
H	3.322429	-0.289485	-2.044580

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	1.718141
Cl2	C21	1.715135
O3	C14	1.426022
O3	C15	1.328336
O4	C15	1.201287
N5	C6	1.461934
N5	C8	1.452202
N5	C11	1.450256
C6	H22	1.094040
C6	C12	1.533715
C6	C7	1.529774
C7	H23	1.092356
C7	H24	1.092617
C7	C9	1.521688
C8	C10	1.519322
C8	H26	1.092324
C8	H25	1.104291
C9	C10	1.520911
C9	H27	1.091999
C9	H28	1.094812
C10	H30	1.093065
C10	H29	1.092222
C11	C13	1.524738
C11	H31	1.102462
C11	H32	1.093533
C12	H34	1.090875
C12	H33	1.090797
C12	H35	1.090888
C13	H36	1.092731
C13	H37	1.094141
C13	C14	1.517457
C14	H38	1.091238
C14	H39	1.090995
C15	C16	1.487570
C16	C17	1.388737
C16	C18	1.390063
C17	C19	1.385082
C17	H40	1.080242
C18	C20	1.381337
C18	H41	1.081126
C19	C21	1.391302
C20	C21	1.387936
C20	H42	1.081040

Total SCF energy

	Value	Units
Total Energy	-1748.06724297	Eh
Nuclear Repulsion	2092.12287344	Eh
Electronic Energy	-3840.19011641	Eh
One Electron Energy	-6556.54429569	Eh
Two Electron Energy	2716.35417928	Eh
Potential Energy	-3491.12926228	Eh
Kinetic Energy	1743.06201931	Eh
Virial Ratio	2.00287151
Dispersion correction	-0.025982571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.70037	48.80508	-0.89529
y	10.66524	-10.55594	0.10930
z	-13.88842	13.98916	0.10073
μ [Debye]			2.30680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06724297	Eh
Final Single Point Energy	-1748.09322554
Nuclear Repulsion	2092.12287344	Eh
Dispersion correction	-0.025982571	Eh

Report data

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