piperalin_CONF97_water

Title:	piperalin_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435011
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_CONF97_water
Cl	4.752788	0.793830	0.318525
Cl	5.939156	-1.651260	1.888668
O	-0.264188	-0.464109	-0.115511
O	-0.550460	-2.582551	0.547222
N	-4.202603	1.061635	-1.047171
C	-3.780720	2.419648	-0.690843
C	-3.917398	3.329813	-1.911977
C	-5.566856	1.009002	-1.549317
C	-5.327954	3.321408	-2.484289
C	-5.754890	1.889800	-2.773448
C	-4.019249	0.087526	0.015036
C	-4.479427	3.013000	0.535099
C	-2.589973	-0.033028	0.526909
C	-1.617699	-0.350556	-0.591916
C	0.147818	-1.605732	0.399578
C	1.585822	-1.575521	0.773276
C	2.407678	-0.508217	0.427442
C	2.118378	-2.658108	1.466642
C	3.748532	-0.528902	0.769137
C	3.455718	-2.675066	1.813970
C	4.276140	-1.613077	1.463676
H	-2.713299	2.372155	-0.456400
H	-3.216007	2.995898	-2.682436
H	-3.616647	4.343294	-1.636276
H	-6.305736	1.290707	-0.781154
H	-5.789314	-0.028616	-1.811075
H	-5.370794	3.926023	-3.392971
H	-6.026655	3.778744	-1.777213
H	-6.800522	1.849281	-3.086226
H	-5.161473	1.490932	-3.601450
H	-4.677159	0.274361	0.877854
H	-4.323822	-0.885947	-0.380836
H	-5.560922	3.089185	0.415079
H	-4.290528	2.425490	1.434987
H	-4.101324	4.018549	0.726318
H	-2.276898	0.876854	1.044583
H	-2.581609	-0.831593	1.271681
H	-1.574022	0.459455	-1.316056
H	-1.906849	-1.260566	-1.121286
H	2.020758	0.341909	-0.116028
H	1.493914	-3.495927	1.743651
H	3.865209	-3.516504	2.355454

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	1.720814
Cl2	C21	1.716886
O3	C14	1.439392
O3	C15	1.318472
O4	C15	1.209779
N5	C6	1.465999
N5	C11	1.452856
N5	C8	1.454685
C6	H22	1.093895
C6	C12	1.530749
C6	C7	1.529134
C7	H24	1.092523
C7	C9	1.522261
C7	H23	1.094100
C8	C10	1.519756
C8	H26	1.093003
C8	H25	1.102441
C9	H27	1.092290
C9	H28	1.094210
C9	C10	1.521640
C10	H30	1.093996
C10	H29	1.092162
C11	H32	1.094134
C11	H31	1.101003
C11	C13	1.522950
C12	H34	1.091169
C12	H33	1.090798
C12	H35	1.091172
C13	H37	1.091999
C13	H36	1.092652
C13	C14	1.515886
C14	H38	1.087384
C14	H39	1.091769
C15	C16	1.486075
C16	C18	1.391534
C16	C17	1.390750
C17	C19	1.383862
C17	H40	1.080639
C18	C20	1.381811
C18	H41	1.081032
C19	C21	1.391470
C20	H42	1.081159
C20	C21	1.386946

Solvation input


CPCM Dielectric	-0.01924942Eh
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	-1748.07698597	Eh
Nuclear Repulsion	1868.44211098	Eh
Electronic Energy	-3616.51909696	Eh
One Electron Energy	-6108.80511235	Eh
Two Electron Energy	2492.28601539	Eh
Potential Energy	-3491.09160658	Eh
Kinetic Energy	1743.01462061	Eh
Virial Ratio	2.00290437
Dispersion correction	-0.019359346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-79.33433	78.28493	-1.04939
y	23.08215	-22.39581	0.68634
z	-16.36881	16.45847	0.08965
μ [Debye]			3.19533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07698597	Eh
Final Single Point Energy	-1748.09634532
CPCM Dielectric	-0.01924942	Eh
Nuclear Repulsion	1868.44211098	Eh
Dispersion correction	-0.019359346	Eh

Report data

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