piperalin_CONF7_gas

Title:	piperalin_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465736
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H22Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
piperalin_CONF7_gas
Cl	3.784926	1.818878	-1.678962
Cl	4.489455	-0.056528	0.736284
O	-1.942477	1.443239	0.805929
O	-1.321803	2.932917	-0.751733
N	-2.592090	-1.119528	-0.222206
C	-2.538088	-2.508593	0.379384
C	-1.107573	-3.031397	0.316589
C	-2.032228	-1.092436	-1.616538
C	-0.531665	-3.021041	-1.090092
C	-0.614343	-1.619643	-1.670915
C	-3.967956	-0.496023	-0.192435
C	-3.068798	-2.513214	1.801214
C	-4.150152	0.550873	0.897585
C	-3.324668	1.807863	0.697795
C	-1.031052	2.089994	0.043970
C	0.332112	1.561733	0.273538
C	1.313168	1.897912	-0.652489
C	0.653846	0.744361	1.356329
C	2.598903	1.401606	-0.522122
C	1.939261	0.256372	1.492842
C	2.914014	0.570759	0.554025
H	-3.182301	-3.116622	-0.263344
H	-1.111225	-4.043197	0.724654
H	-0.475769	-2.435401	0.985595
H	-2.088341	-0.059800	-1.961778
H	-2.705421	-1.691239	-2.233448
H	-1.079807	-3.724342	-1.723639
H	0.503000	-3.362444	-1.071624
H	0.055949	-0.942514	-1.132615
H	-0.293236	-1.601921	-2.713209
H	-4.136231	-0.042440	-1.169304
H	-4.692842	-1.302339	-0.090331
H	-2.485142	-1.861518	2.453563
H	-4.118605	-2.235927	1.878719
H	-2.983473	-3.523435	2.198656
H	-5.203566	0.839380	0.881390
H	-3.972364	0.128673	1.888648
H	-3.555779	2.545306	1.467804
H	-3.525468	2.264504	-0.272981
H	1.075772	2.550073	-1.482303
H	-0.077120	0.511757	2.118488
H	2.203001	-0.361646	2.339779
H	-1.985583	-0.517619	0.344902

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.708521
Cl2	C21	1.705497
O3	C14	1.433560
O3	C15	1.352616
O4	C15	1.195073
N5	H43	1.025552
N5	C6	1.514704
N5	C8	1.502778
N5	C11	1.510845
C6	C12	1.517654
C6	H22	1.094445
C6	C7	1.524349
C7	H24	1.096338
C7	H23	1.090995
C7	C9	1.520042
C8	H26	1.091939
C8	H25	1.090264
C8	C10	1.513705
C9	H28	1.089692
C9	C10	1.519246
C9	H27	1.093834
C10	H29	1.094332
C10	H30	1.090780
C11	H31	1.090104
C11	C13	1.522278
C11	H32	1.089050
C12	H35	1.088938
C12	H34	1.088572
C12	H33	1.091293
C13	H37	1.091818
C13	H36	1.092328
C13	C14	1.517025
C14	H39	1.091443
C14	H38	1.090939
C15	C16	1.479857
C16	C18	1.394291
C16	C17	1.390328
C17	C19	1.384352
C17	H40	1.081787
C18	C20	1.381688
C18	H41	1.081343
C19	C21	1.395598
C20	C21	1.389374
C20	H42	1.081114

Total SCF energy

	Value	Units
Total Energy	-1748.46304689	Eh
Nuclear Repulsion	2076.92325049	Eh
Electronic Energy	-3825.38629738	Eh
One Electron Energy	-6502.85341804	Eh
Two Electron Energy	2677.46712067	Eh
Potential Energy	-3491.86708224	Eh
Kinetic Energy	1743.40403535	Eh
Virial Ratio	2.00290180

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-52.78791	48.23907	-4.54884
y	-25.85275	23.09549	-2.75725
z	4.65081	-4.16032	0.49049
μ [Debye]			13.57782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.46304689	Eh
Dispersion correction	-0.02576334	Eh
Final Single Point Energy	-1748.48881022	Eh
Nuclear Repulsion	2076.92325049	Eh

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