piperalin_CONF257_gas

Title:	piperalin_CONF257_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435223
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_CONF257_gas
Cl	3.509213	0.827646	-0.875607
Cl	5.680636	-0.796115	0.714867
O	-0.904520	-1.546054	0.481464
O	-0.459319	-3.126921	1.996840
N	-3.808505	1.541716	-0.418162
C	-3.665965	1.643203	-1.868597
C	-4.778310	2.533564	-2.424874
C	-3.798826	2.825870	0.256601
C	-4.811461	3.903908	-1.762423
C	-4.906545	3.732688	-0.253631
C	-2.904235	0.608242	0.219428
C	-2.281509	2.089563	-2.352141
C	-3.029382	-0.815957	-0.308744
C	-2.305638	-1.828267	0.550760
C	-0.092340	-2.260294	1.250323
C	1.332132	-1.866224	1.084670
C	1.718896	-0.817707	0.259342
C	2.297370	-2.577606	1.789397
C	3.056786	-0.479914	0.142728
C	3.632340	-2.245645	1.669241
C	4.019149	-1.196215	0.847743
H	-3.841342	0.643777	-2.276988
H	-5.735786	2.033374	-2.254714
H	-4.658428	2.626966	-3.506903
H	-2.829049	3.345768	0.164884
H	-3.942357	2.645642	1.325320
H	-5.655323	4.485872	-2.139054
H	-3.911543	4.472996	-2.015025
H	-4.849654	4.697433	0.255226
H	-5.872766	3.290172	0.003918
H	-1.852322	0.932180	0.167798
H	-3.157680	0.595030	1.284818
H	-1.496397	1.410596	-2.017100
H	-2.249180	2.100769	-3.441801
H	-2.013820	3.088467	-2.008361
H	-4.087308	-1.090996	-0.328977
H	-2.664640	-0.898249	-1.335676
H	-2.489812	-2.844712	0.194960
H	-2.643453	-1.778148	1.589093
H	0.986166	-0.251730	-0.297450
H	1.998315	-3.393564	2.432184
H	4.385712	-2.797997	2.212842

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	1.717967
Cl2	C21	1.714140
O3	C15	1.326996
O3	C14	1.430936
O4	C15	1.201251
N5	C6	1.460951
N5	C11	1.447618
N5	C8	1.450672
C6	C7	1.529542
C6	H22	1.093797
C6	C12	1.532896
C7	C9	1.522427
C7	H24	1.092649
C7	H23	1.093574
C8	H25	1.104162
C8	H26	1.093272
C8	C10	1.519769
C9	H28	1.094313
C9	H27	1.092079
C9	C10	1.521450
C10	H30	1.093497
C10	H29	1.092202
C11	H32	1.095201
C11	C13	1.524129
C11	H31	1.101872
C12	H35	1.089794
C12	H34	1.090197
C12	H33	1.090711
C13	H36	1.093281
C13	H37	1.092885
C13	C14	1.512390
C14	H38	1.092554
C14	H39	1.093054
C15	C16	1.487230
C16	C17	1.389295
C16	C18	1.390823
C17	C19	1.384793
C17	H40	1.080389
C18	C20	1.380862
C18	H41	1.080924
C19	C21	1.391501
C20	H42	1.080816
C20	C21	1.387726

Total SCF energy

	Value	Units
Total Energy	-1748.06885786	Eh
Nuclear Repulsion	1898.47634016	Eh
Electronic Energy	-3646.54519802	Eh
One Electron Energy	-6168.62570500	Eh
Two Electron Energy	2522.08050698	Eh
Potential Energy	-3491.12723961	Eh
Kinetic Energy	1743.05838175	Eh
Virial Ratio	2.00287453
Dispersion correction	-0.019325201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.21148	64.67189	-0.53959
y	21.22845	-20.98009	0.24836
z	-11.26785	10.97739	-0.29046
μ [Debye]			1.68068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06885786	Eh
Final Single Point Energy	-1748.08818306
Nuclear Repulsion	1898.47634016	Eh
Dispersion correction	-0.019325201	Eh

Report data

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