piperalin_CONF97_gas

Title:	piperalin_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435183
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_CONF97_gas
Cl	4.655285	0.919027	0.493168
Cl	5.928419	-1.658163	1.761948
O	-0.302618	-0.456578	-0.154896
O	-0.588001	-2.562865	0.552630
N	-4.203526	1.095674	-0.884382
C	-3.842083	2.477276	-0.579932
C	-3.858579	3.296291	-1.871891
C	-5.496825	0.959064	-1.525096
C	-5.195206	3.205039	-2.595190
C	-5.551916	1.743761	-2.826600
C	-4.022899	0.162572	0.207934
C	-4.677122	3.136053	0.524037
C	-2.569788	0.009378	0.644136
C	-1.678269	-0.337573	-0.534678
C	0.111637	-1.603152	0.367698
C	1.562265	-1.575763	0.698905
C	2.353324	-0.458155	0.464411
C	2.131381	-2.713243	1.261531
C	3.699224	-0.476175	0.789768
C	3.473671	-2.732750	1.585400
C	4.264221	-1.616193	1.352612
H	-2.804980	2.466607	-0.230182
H	-3.070430	2.920875	-2.531082
H	-3.610332	4.335810	-1.644780
H	-6.331008	1.269623	-0.872664
H	-5.659177	-0.101086	-1.735422
H	-5.149006	3.744525	-3.543565
H	-5.980410	3.689707	-2.006957
H	-6.546735	1.649685	-3.267462
H	-4.844203	1.302384	-3.533920
H	-4.636326	0.401554	1.091631
H	-4.376200	-0.813514	-0.137820
H	-5.737717	3.189993	0.277866
H	-4.589646	2.604755	1.472047
H	-4.331799	4.155878	0.697259
H	-2.203626	0.915200	1.134257
H	-2.528215	-0.785497	1.391219
H	-1.696993	0.455044	-1.279660
H	-2.019084	-1.257129	-1.014785
H	1.932645	0.435733	0.027501
H	1.518429	-3.584574	1.444235
H	3.919283	-3.615374	2.022005

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	1.717153
Cl2	C21	1.714314
O3	C14	1.432066
O3	C15	1.326403
O4	C15	1.201974
N5	C6	1.460190
N5	C11	1.447916
N5	C8	1.449758
C6	H22	1.094542
C6	C12	1.532979
C6	C7	1.529776
C7	H24	1.092614
C7	H23	1.093914
C7	C9	1.522518
C8	C10	1.520755
C8	H26	1.092938
C8	H25	1.103619
C9	H27	1.092060
C9	H28	1.094288
C9	C10	1.521882
C10	H30	1.093605
C10	H29	1.092188
C11	H32	1.094126
C11	H31	1.101964
C11	C13	1.524884
C12	H34	1.090253
C12	H33	1.090125
C12	H35	1.090549
C13	H37	1.091644
C13	H36	1.093072
C13	C14	1.518151
C14	H38	1.087929
C14	H39	1.091898
C15	C16	1.488210
C16	C18	1.390792
C16	C17	1.389176
C17	C19	1.384785
C17	H40	1.080230
C18	C20	1.380947
C18	H41	1.080883
C19	C21	1.391279
C20	C21	1.387753
C20	H42	1.080842

Total SCF energy

	Value	Units
Total Energy	-1748.06982097	Eh
Nuclear Repulsion	1872.19092474	Eh
Electronic Energy	-3620.26074571	Eh
One Electron Energy	-6116.23143776	Eh
Two Electron Energy	2495.97069205	Eh
Potential Energy	-3491.12598927	Eh
Kinetic Energy	1743.05616830	Eh
Virial Ratio	2.00287636
Dispersion correction	-0.019452279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-78.79020	77.86450	-0.92571
y	22.57029	-22.10165	0.46864
z	-16.42614	16.31720	-0.10894
μ [Debye]			2.65179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06982097	Eh
Final Single Point Energy	-1748.08927325
Nuclear Repulsion	1872.19092474	Eh
Dispersion correction	-0.019452279	Eh

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