piperalin_CONF101_water

Title:	piperalin_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435087
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_CONF101_water
Cl	4.725785	-1.143104	2.095425
Cl	5.516460	-0.545627	-0.885346
O	-0.975265	-1.821935	-0.433962
O	-0.461093	-2.021158	1.733910
N	-3.905456	1.405698	-0.324817
C	-4.505120	2.161161	-1.428153
C	-5.378971	3.278331	-0.859480
C	-3.091070	2.245657	0.541078
C	-4.601314	4.195905	0.075774
C	-3.903943	3.375667	1.152602
C	-3.170487	0.236964	-0.780918
C	-3.511839	2.697061	-2.462570
C	-3.137620	-0.875213	0.261123
C	-2.368391	-2.098120	-0.194453
C	-0.141617	-1.802077	0.587624
C	1.253346	-1.492398	0.179023
C	2.226125	-1.461842	1.171932
C	1.609025	-1.232783	-1.141581
C	3.539290	-1.173367	0.850542
C	2.922860	-0.943802	-1.462312
C	3.891057	-0.911328	-0.470348
H	-5.165095	1.463307	-1.953451
H	-6.213824	2.831804	-0.311455
H	-5.815787	3.848352	-1.683048
H	-2.221876	2.665606	0.008496
H	-2.679139	1.628148	1.341976
H	-5.274313	4.927298	0.528808
H	-3.859475	4.769683	-0.487478
H	-3.244583	4.006263	1.753219
H	-4.648880	2.957027	1.835809
H	-3.663570	-0.154047	-1.675243
H	-2.145951	0.496728	-1.086663
H	-2.911476	1.897007	-2.898248
H	-4.052753	3.174775	-3.281241
H	-2.823438	3.437027	-2.052818
H	-2.742667	-0.516672	1.214079
H	-4.158794	-1.211099	0.457980
H	-2.740398	-2.450589	-1.156084
H	-2.467368	-2.915246	0.520988
H	1.964551	-1.662492	2.201847
H	0.875891	-1.252000	-1.934793
H	3.197942	-0.742383	-2.488196

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	1.720006
Cl2	C21	1.716944
O3	C14	1.440293
O3	C15	1.318712
O4	C15	1.209972
N5	C11	1.454011
N5	C8	1.455517
N5	C6	1.465494
C6	H22	1.094763
C6	C12	1.530952
C6	C7	1.528095
C7	H23	1.093937
C7	C9	1.523612
C7	H24	1.092701
C8	C10	1.520410
C8	H25	1.102497
C8	H26	1.091990
C9	C10	1.522720
C9	H27	1.092293
C9	H28	1.093983
C10	H29	1.092313
C10	H30	1.094058
C11	C13	1.524424
C11	H31	1.093544
C11	H32	1.100287
C12	H33	1.091026
C12	H34	1.091339
C12	H35	1.090570
C13	H36	1.092092
C13	H37	1.092872
C13	C14	1.514848
C14	H39	1.090572
C14	H38	1.089659
C15	C16	1.486196
C16	C18	1.392086
C16	C17	1.390360
C17	H40	1.081391
C17	C19	1.382357
C18	C20	1.382946
C18	H41	1.080296
C19	C21	1.391817
C20	C21	1.386525
C20	H42	1.081054

Solvation input


CPCM Dielectric	-0.02119870Eh
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	-1748.07798176	Eh
Nuclear Repulsion	1890.92471316	Eh
Electronic Energy	-3639.00269492	Eh
One Electron Energy	-6153.84705704	Eh
Two Electron Energy	2514.84436213	Eh
Potential Energy	-3491.09264780	Eh
Kinetic Energy	1743.01466604	Eh
Virial Ratio	2.00290492
Dispersion correction	-0.019245138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.00496	70.03320	-0.97176
y	27.72340	-27.43504	0.28835
z	-12.06884	10.20673	-1.86211
μ [Debye]			5.38893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07798176	Eh
Final Single Point Energy	-1748.0972269
CPCM Dielectric	-0.0211987	Eh
Nuclear Repulsion	1890.92471316	Eh
Dispersion correction	-0.019245138	Eh

Report data

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