piperalin_CONF40_gas

Title:	piperalin_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435209
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_CONF40_gas
Cl	4.769905	0.024902	-0.986645
Cl	5.983728	-2.405968	0.594095
O	-0.215457	-0.057462	0.449656
O	-0.543633	-1.743552	1.886630
N	-4.053126	1.444738	-0.609179
C	-5.146127	2.158076	0.041695
C	-5.008295	3.653223	-0.245650
C	-3.991848	1.648142	-2.043052
C	-4.945385	3.947043	-1.739545
C	-3.837322	3.123172	-2.380793
C	-3.942520	0.053157	-0.224820
C	-6.546515	1.634000	-0.295943
C	-2.511883	-0.473547	-0.307261
C	-1.580888	0.362452	0.550916
C	0.174282	-1.103295	1.165600
C	1.621498	-1.399041	0.986376
C	2.437140	-0.632989	0.163143
C	2.163889	-2.475700	1.680104
C	3.781920	-0.938001	0.036099
C	3.504784	-2.780434	1.554683
C	4.320672	-2.014162	0.734290
H	-5.001951	2.020658	1.119044
H	-4.089614	4.011594	0.227285
H	-5.835964	4.192833	0.220993
H	-4.875959	1.238853	-2.562546
H	-3.134025	1.099786	-2.438401
H	-4.777278	5.012960	-1.907302
H	-5.902949	3.712339	-2.214349
H	-3.834468	3.250663	-3.465586
H	-2.866244	3.469657	-2.015483
H	-4.280121	-0.040027	0.812177
H	-4.598610	-0.605075	-0.816113
H	-6.798900	1.744771	-1.350899
H	-6.650198	0.577313	-0.045409
H	-7.301467	2.175416	0.275802
H	-2.510121	-1.511522	0.030201
H	-2.155411	-0.479044	-1.340462
H	-1.901522	0.343670	1.595363
H	-1.586140	1.396821	0.214382
H	2.037542	0.208381	-0.384126
H	1.531397	-3.072694	2.321899
H	3.930108	-3.615242	2.093671

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	1.717353
Cl2	C21	1.714328
O3	C14	1.432125
O3	C15	1.325986
O4	C15	1.202171
N5	C11	1.447917
N5	C8	1.449524
N5	C6	1.458472
C6	H22	1.095605
C6	C7	1.528735
C6	C12	1.532887
C7	H23	1.093651
C7	H24	1.092690
C7	C9	1.523814
C8	H26	1.092179
C8	H25	1.104103
C8	C10	1.521072
C9	H27	1.092054
C9	H28	1.094282
C9	C10	1.522421
C10	H30	1.093844
C10	H29	1.092263
C11	H31	1.094541
C11	H32	1.101522
C11	C13	1.526740
C12	H34	1.090919
C12	H33	1.090367
C12	H35	1.090860
C13	H37	1.092981
C13	C14	1.517272
C13	H36	1.091456
C14	H39	1.087751
C14	H38	1.092716
C15	C16	1.487959
C16	C18	1.390914
C16	C17	1.389180
C17	C19	1.384776
C17	H40	1.080317
C18	C20	1.380794
C18	H41	1.080902
C19	C21	1.391347
C20	H42	1.080885
C20	C21	1.387765

Total SCF energy

	Value	Units
Total Energy	-1748.07024915	Eh
Nuclear Repulsion	1863.91555685	Eh
Electronic Energy	-3611.98580599	Eh
One Electron Energy	-6099.74437056	Eh
Two Electron Energy	2487.75856457	Eh
Potential Energy	-3491.12793380	Eh
Kinetic Energy	1743.05768466	Eh
Virial Ratio	2.00287573
Dispersion correction	-0.019286926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-81.05898	80.06335	-0.99563
y	27.29581	-26.92554	0.37027
z	-8.54500	8.28198	-0.26302
μ [Debye]			2.78157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07024915	Eh
Final Single Point Energy	-1748.08953607
Nuclear Repulsion	1863.91555685	Eh
Dispersion correction	-0.019286926	Eh

Report data

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