piperalin_CONF170_water

Title:	piperalin_CONF170_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435067
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_CONF170_water
Cl	4.886820	-2.926111	1.462278
Cl	5.559665	0.050673	0.727751
O	-0.813836	-1.231416	-0.534513
O	-0.261383	-3.235642	0.275562
N	-3.736941	1.847213	-0.919434
C	-3.339277	3.122642	-0.316851
C	-4.024139	4.268900	-1.059466
C	-5.176368	1.638641	-0.878517
C	-5.539923	4.115293	-1.079122
C	-5.919860	2.741719	-1.614885
C	-3.003594	0.720477	-0.371653
C	-3.558501	3.222728	1.195291
C	-2.924122	-0.460767	-1.332426
C	-2.176365	-1.640074	-0.757549
C	0.031504	-2.099595	-0.020674
C	1.393780	-1.532316	0.152059
C	2.386217	-2.362924	0.659698
C	1.698907	-0.214220	-0.176172
C	3.670682	-1.882120	0.837349
C	2.982907	0.266224	0.003090
C	3.971327	-0.563380	0.509826
H	-2.261981	3.218274	-0.487370
H	-3.652662	4.297346	-2.088095
H	-3.738464	5.217905	-0.598756
H	-5.554213	1.565089	0.154655
H	-5.407402	0.680804	-1.348558
H	-5.989365	4.901327	-1.689772
H	-5.944828	4.241408	-0.070684
H	-6.995349	2.573201	-1.522308
H	-5.682550	2.685114	-2.681563
H	-1.989979	1.062431	-0.149556
H	-3.425355	0.370019	0.584462
H	-3.163607	4.170788	1.564275
H	-4.610084	3.176957	1.480451
H	-3.037696	2.428621	1.732715
H	-3.924060	-0.824591	-1.580028
H	-2.462111	-0.154281	-2.273935
H	-2.191901	-2.483331	-1.450343
H	-2.618033	-1.964277	0.187793
H	2.163737	-3.389087	0.918402
H	0.948617	0.454263	-0.572906
H	3.217605	1.290280	-0.251615

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	1.720304
Cl2	C21	1.716791
O3	C14	1.439872
O3	C15	1.316193
O4	C15	1.210017
N5	C8	1.455035
N5	C11	1.451687
N5	C6	1.465593
C6	C12	1.531225
C6	C7	1.527881
C6	H22	1.094892
C7	H24	1.092920
C7	H23	1.094021
C7	C9	1.523674
C8	C10	1.520460
C8	H25	1.102552
C8	H26	1.091681
C9	C10	1.522531
C9	H27	1.092127
C9	H28	1.093984
C10	H30	1.094222
C10	H29	1.092541
C11	C13	1.524709
C11	H32	1.102206
C11	H31	1.092554
C12	H33	1.091287
C12	H34	1.090522
C12	H35	1.091177
C13	H37	1.092624
C13	C14	1.510096
C13	H36	1.092497
C14	H39	1.092634
C14	H38	1.091461
C15	C16	1.485745
C16	C17	1.390158
C16	C18	1.392198
C17	C19	1.382962
C17	H40	1.081404
C18	C20	1.382612
C18	H41	1.080371
C19	C21	1.391666
C20	C21	1.386362
C20	H42	1.081040

Solvation input


CPCM Dielectric	-0.02167696Eh
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	-1748.07925720	Eh
Nuclear Repulsion	1864.49469273	Eh
Electronic Energy	-3612.57394993	Eh
One Electron Energy	-6100.70856606	Eh
Two Electron Energy	2488.13461613	Eh
Potential Energy	-3491.09998041	Eh
Kinetic Energy	1743.02072321	Eh
Virial Ratio	2.00290217
Dispersion correction	-0.018861788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-76.24778	74.86062	-1.38716
y	35.32980	-33.81349	1.51631
z	-12.43053	12.06155	-0.36898
μ [Debye]			5.30715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.0792572	Eh
Final Single Point Energy	-1748.09811898
CPCM Dielectric	-0.02167696	Eh
Nuclear Repulsion	1864.49469273	Eh
Dispersion correction	-0.018861788	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License