piperalin_CONF250_water

Title:	piperalin_CONF250_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435041
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_CONF250_water
Cl	3.931323	-1.226368	3.159012
Cl	6.159254	-1.440137	0.959940
O	-0.443515	-1.228263	0.349537
O	0.072536	-1.473402	-1.813159
N	-4.210888	1.521052	-1.271068
C	-3.862958	2.749249	-0.548730
C	-4.309161	3.960970	-1.367609
C	-5.635629	1.424477	-1.554111
C	-5.795040	3.921433	-1.695303
C	-6.133939	2.602406	-2.374622
C	-3.752492	0.303032	-0.626018
C	-4.374817	2.824793	0.891329
C	-2.249204	0.254355	-0.385924
C	-1.848613	-1.139656	0.058401
C	0.402513	-1.374853	-0.653725
C	1.820611	-1.396899	-0.212213
C	2.174791	-1.311937	1.130048
C	2.813910	-1.499249	-1.181477
C	3.510126	-1.328910	1.493953
C	4.146606	-1.513501	-0.817884
C	4.499588	-1.426819	0.520379
H	-2.771510	2.790900	-0.501292
H	-3.738248	3.987615	-2.300122
H	-4.056516	4.872960	-0.821609
H	-6.239268	1.338934	-0.635593
H	-5.805675	0.498889	-2.110082
H	-6.062318	4.763483	-2.336895
H	-6.387813	4.029308	-0.782523
H	-7.211983	2.503828	-2.521694
H	-5.675693	2.572927	-3.367390
H	-4.274623	0.107723	0.324393
H	-4.021749	-0.527501	-1.285401
H	-5.462603	2.802353	0.960850
H	-3.990571	2.007332	1.503395
H	-4.037775	3.753989	1.353266
H	-1.726054	0.525297	-1.305051
H	-1.950574	0.967944	0.385080
H	-2.123936	-1.890858	-0.683501
H	-2.338193	-1.399789	0.995856
H	1.423780	-1.230467	1.902845
H	2.554927	-1.567722	-2.228359
H	4.915169	-1.591478	-1.574027

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	1.720565
Cl2	C21	1.716940
O3	C15	1.320525
O3	C14	1.437676
O4	C15	1.209497
N5	C11	1.452511
N5	C8	1.455791
N5	C6	1.466729
C6	H22	1.093272
C6	C12	1.530188
C6	C7	1.529028
C7	H24	1.092553
C7	H23	1.093724
C7	C9	1.522098
C8	C10	1.519562
C8	H26	1.093038
C8	H25	1.102440
C9	C10	1.521893
C9	H28	1.093702
C9	H27	1.091845
C10	H30	1.093822
C10	H29	1.092486
C11	H31	1.101838
C11	H32	1.094107
C11	C13	1.523118
C12	H35	1.091049
C12	H33	1.090236
C12	H34	1.091106
C13	H37	1.092170
C13	H36	1.091737
C13	C14	1.516959
C14	H38	1.091112
C14	H39	1.089119
C15	C16	1.485403
C16	C18	1.391615
C16	C17	1.390801
C17	C19	1.384137
C17	H40	1.080680
C18	C20	1.381478
C18	H41	1.080612
C19	C21	1.391570
C20	H42	1.080982
C20	C21	1.386744

Solvation input


CPCM Dielectric	-0.02132878Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1748.07807860	Eh
Nuclear Repulsion	1850.78174739	Eh
Electronic Energy	-3598.85982599	Eh
One Electron Energy	-6073.55116785	Eh
Two Electron Energy	2474.69134186	Eh
Potential Energy	-3491.09707554	Eh
Kinetic Energy	1743.01899694	Eh
Virial Ratio	2.00290248
Dispersion correction	-0.018748071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-78.28691	77.20840	-1.07852
y	31.16634	-30.92491	0.24143
z	-19.74359	20.31838	0.57478
μ [Debye]			3.16642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.0780786	Eh
Final Single Point Energy	-1748.09682667
CPCM Dielectric	-0.02132878	Eh
Nuclear Repulsion	1850.78174739	Eh
Dispersion correction	-0.018748071	Eh

Report data

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