piperalin_CONF174_water

Title:	piperalin_CONF174_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435065
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_CONF174_water
Cl	4.491180	-0.583207	2.399302
Cl	5.646628	-0.810040	-0.509845
O	-0.890066	-1.891717	-0.545643
O	-0.647075	-1.500153	1.647590
N	-3.966946	1.328458	-0.229050
C	-3.875147	1.876911	-1.587270
C	-4.977438	2.916679	-1.794012
C	-3.876168	2.360953	0.793944
C	-4.931306	4.024173	-0.750264
C	-4.964310	3.410183	0.641142
C	-3.001753	0.276217	0.048663
C	-2.501496	2.432772	-1.971862
C	-3.101803	-0.911610	-0.898689
C	-2.309423	-2.123103	-0.453391
C	-0.189770	-1.595423	0.531725
C	1.252637	-1.397319	0.229346
C	2.103175	-1.113892	1.292075
C	1.769062	-1.490731	-1.060307
C	3.455684	-0.931488	1.070222
C	3.121840	-1.307681	-1.281578
C	3.969024	-1.030061	-0.219735
H	-4.089921	1.056746	-2.277398
H	-5.950152	2.418534	-1.743460
H	-4.891103	3.329214	-2.801998
H	-2.891715	2.856942	0.800125
H	-3.972588	1.877444	1.769269
H	-5.767867	4.712401	-0.889641
H	-4.019967	4.617885	-0.869107
H	-4.835952	4.174440	1.410704
H	-5.940795	2.948535	0.814948
H	-1.969798	0.660578	0.055782
H	-3.198060	-0.077242	1.064836
H	-2.180193	3.259833	-1.337323
H	-1.724924	1.667191	-1.929479
H	-2.528114	2.802006	-2.998337
H	-4.143369	-1.236881	-0.964713
H	-2.794272	-0.643901	-1.912389
H	-2.498803	-2.957960	-1.126063
H	-2.581464	-2.434866	0.555154
H	1.715647	-1.037026	2.298721
H	1.131554	-1.706719	-1.905144
H	3.521136	-1.382094	-2.283471

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	1.720467
Cl2	C21	1.716662
O3	C15	1.318684
O3	C14	1.441050
O4	C15	1.209694
N5	C8	1.456298
N5	C11	1.454625
N5	C6	1.467648
C6	H22	1.093195
C6	C7	1.529348
C6	C12	1.530951
C7	C9	1.522525
C7	H24	1.092554
C7	H23	1.094018
C8	H25	1.102357
C8	C10	1.519304
C8	H26	1.092857
C9	C10	1.521211
C9	H28	1.094146
C9	H27	1.092208
C10	H29	1.092149
C10	H30	1.094007
C11	H32	1.093653
C11	C13	1.522635
C11	H31	1.101233
C12	H35	1.091189
C12	H34	1.091318
C12	H33	1.090828
C13	H37	1.092626
C13	H36	1.093170
C13	C14	1.514553
C14	H38	1.088733
C14	H39	1.090122
C15	C16	1.487016
C16	C17	1.390374
C16	C18	1.392345
C17	C19	1.382668
C17	H40	1.081398
C18	C20	1.382923
C18	H41	1.080193
C19	C21	1.391842
C20	H42	1.081094
C20	C21	1.386472

Solvation input


CPCM Dielectric	-0.02121807Eh
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	-1748.07754048	Eh
Nuclear Repulsion	1902.27515769	Eh
Electronic Energy	-3650.35269817	Eh
One Electron Energy	-6176.63619276	Eh
Two Electron Energy	2526.28349459	Eh
Potential Energy	-3491.08945227	Eh
Kinetic Energy	1743.01191179	Eh
Virial Ratio	2.00290625
Dispersion correction	-0.019770244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.69499	68.99410	-0.70089
y	24.94111	-25.08642	-0.14531
z	-16.01348	14.18028	-1.83320
μ [Debye]			5.00224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07754048	Eh
Final Single Point Energy	-1748.09731072
CPCM Dielectric	-0.02121807	Eh
Nuclear Repulsion	1902.27515769	Eh
Dispersion correction	-0.019770244	Eh

Report data

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