piperalin_CONF225_gas

Title:	piperalin_CONF225_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435228
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_CONF225_gas
Cl	5.469752	-1.678742	-0.877390
Cl	5.628745	-1.659082	2.261132
O	-0.618976	-0.661298	0.259120
O	0.349224	-0.772211	-1.752490
N	-4.346915	1.245584	-0.525327
C	-4.417254	2.424517	0.331222
C	-4.090202	3.663904	-0.502802
C	-5.253207	1.288657	-1.655954
C	-4.995669	3.784194	-1.722900
C	-4.952757	2.495357	-2.533202
C	-4.307642	-0.016116	0.181982
C	-5.737689	2.586921	1.094339
C	-2.926394	-0.318998	0.758407
C	-1.890658	-0.396212	-0.342029
C	0.418484	-0.811232	-0.553371
C	1.689325	-1.031869	0.189420
C	2.842675	-1.234266	-0.558087
C	1.763583	-1.030074	1.578654
C	4.059375	-1.431062	0.069660
C	2.979386	-1.224636	2.207314
C	4.130946	-1.424439	1.459915
H	-3.624597	2.324320	1.079772
H	-3.050230	3.592108	-0.833896
H	-4.162945	4.557206	0.122371
H	-6.315990	1.302931	-1.360548
H	-5.113093	0.375658	-2.239335
H	-4.688521	4.633000	-2.337498
H	-6.024676	3.991682	-1.413118
H	-5.663309	2.533487	-3.362268
H	-3.957102	2.371147	-2.969022
H	-5.055625	-0.088991	0.985458
H	-4.565730	-0.808836	-0.526205
H	-5.684915	3.451694	1.756873
H	-6.592037	2.736228	0.433860
H	-5.957307	1.720056	1.718659
H	-2.638270	0.440198	1.490318
H	-2.973306	-1.268041	1.299275
H	-1.853628	0.540295	-0.900523
H	-2.139363	-1.191886	-1.050046
H	2.789462	-1.236101	-1.638119
H	0.877816	-0.874628	2.177094
H	3.043588	-1.221310	3.286311

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	1.716803
Cl2	C21	1.714762
O3	C14	1.431372
O3	C15	1.326252
O4	C15	1.201751
N5	C6	1.458940
N5	C11	1.446968
N5	C8	1.449668
C6	C7	1.529261
C6	C12	1.533712
C6	H22	1.094839
C7	H23	1.093764
C7	H24	1.092759
C7	C9	1.524132
C8	H26	1.092489
C8	H25	1.103166
C8	C10	1.521828
C9	H27	1.092036
C9	C10	1.523001
C9	H28	1.094473
C10	H29	1.092561
C10	H30	1.093936
C11	H31	1.100165
C11	H32	1.093866
C11	C13	1.527039
C12	H33	1.090674
C12	H34	1.090154
C12	H35	1.090625
C13	H36	1.093201
C13	C14	1.513166
C13	H37	1.093353
C14	H38	1.091023
C14	H39	1.093727
C15	C16	1.488441
C16	C18	1.391218
C16	C17	1.389225
C17	C19	1.383168
C17	H40	1.081344
C18	H41	1.080221
C18	C20	1.382478
C19	C21	1.392112
C20	C21	1.387306
C20	H42	1.080910

Total SCF energy

	Value	Units
Total Energy	-1748.06868962	Eh
Nuclear Repulsion	1858.10567952	Eh
Electronic Energy	-3606.17436913	Eh
One Electron Energy	-6088.12457746	Eh
Two Electron Energy	2481.95020833	Eh
Potential Energy	-3491.11473277	Eh
Kinetic Energy	1743.04604316	Eh
Virial Ratio	2.00288153
Dispersion correction	-0.019090225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.04179	82.54401	-1.49778
y	31.02214	-30.66631	0.35583
z	-6.59645	7.44861	0.85216
μ [Debye]			4.47250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06868962	Eh
Final Single Point Energy	-1748.08777984
Nuclear Repulsion	1858.10567952	Eh
Dispersion correction	-0.019090225	Eh

Report data

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