piperalin_CONF172_gas

Title:	piperalin_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435240
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_CONF172_gas
Cl	4.793564	-1.615560	-1.387206
Cl	5.429805	-0.328626	1.410817
O	-1.045053	-1.653079	0.911882
O	-0.435836	-2.288185	-1.147333
N	-3.926249	1.528155	0.046025
C	-3.663271	1.841514	-1.356975
C	-4.751595	2.781569	-1.876455
C	-4.009089	2.700820	0.895656
C	-4.873886	4.044070	-1.034727
C	-5.088332	3.661486	0.422525
C	-3.053981	0.523916	0.619436
C	-2.256544	2.377670	-1.646108
C	-3.111578	-0.812314	-0.111103
C	-2.422984	-1.934443	0.642552
C	-0.163581	-1.848295	-0.062763
C	1.212997	-1.461151	0.346151
C	2.239979	-1.675856	-0.564427
C	1.499966	-0.894232	1.583868
C	3.541816	-1.333821	-0.245940
C	2.799704	-0.547657	1.901477
C	3.825473	-0.765313	0.993033
H	-3.771258	0.909371	-1.918344
H	-5.705984	2.247579	-1.858610
H	-4.546934	3.028075	-2.921103
H	-3.047692	3.238718	0.972213
H	-4.245222	2.365768	1.909365
H	-5.699895	4.660658	-1.395789
H	-3.972151	4.656620	-1.131519
H	-5.093848	4.545804	1.063745
H	-6.063829	3.179366	0.532411
H	-2.008327	0.863997	0.694662
H	-3.386000	0.363374	1.650985
H	-2.042279	3.313206	-1.127918
H	-1.482478	1.663373	-1.360764
H	-2.137743	2.563791	-2.714440
H	-4.160164	-1.098240	-0.236700
H	-2.687855	-0.744589	-1.114766
H	-2.513320	-2.874781	0.095932
H	-2.870148	-2.070096	1.628061
H	2.021187	-2.114711	-1.528181
H	0.714449	-0.718322	2.304127
H	3.027931	-0.104257	2.860558

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	1.717189
Cl2	C21	1.714386
O3	C15	1.328546
O3	C14	1.431921
O4	C15	1.201631
N5	C11	1.448498
N5	C6	1.461424
N5	C8	1.450475
C6	H22	1.093475
C6	C7	1.529056
C6	C12	1.532952
C7	H24	1.092676
C7	C9	1.522291
C7	H23	1.093765
C8	H26	1.093446
C8	C10	1.520361
C8	H25	1.104300
C9	C10	1.521822
C9	H27	1.092171
C9	H28	1.094400
C10	H29	1.092342
C10	H30	1.093668
C11	C13	1.523980
C11	H32	1.095492
C11	H31	1.102137
C12	H33	1.090714
C12	H35	1.090912
C12	H34	1.091247
C13	H37	1.091544
C13	H36	1.094103
C13	C14	1.517014
C14	H38	1.091416
C14	H39	1.090681
C15	C16	1.487299
C16	C18	1.391291
C16	C17	1.389224
C17	C19	1.383185
C17	H40	1.081335
C18	C20	1.382139
C18	H41	1.080164
C19	C21	1.392378
C20	C21	1.387388
C20	H42	1.080984

Total SCF energy

	Value	Units
Total Energy	-1748.06816739	Eh
Nuclear Repulsion	1902.56580187	Eh
Electronic Energy	-3650.63396927	Eh
One Electron Energy	-6176.93152166	Eh
Two Electron Energy	2526.29755240	Eh
Potential Energy	-3491.11298577	Eh
Kinetic Energy	1743.04481838	Eh
Virial Ratio	2.00288194
Dispersion correction	-0.019751713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.96020	69.13978	-0.82042
y	28.84073	-28.40110	0.43963
z	-3.41744	4.22380	0.80636
μ [Debye]			3.13022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06816739	Eh
Final Single Point Energy	-1748.08791911
Nuclear Repulsion	1902.56580187	Eh
Dispersion correction	-0.019751713	Eh

Report data

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