piperalin_CONF24_gas

Title:	piperalin_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435227
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_CONF24_gas
Cl	3.506648	0.764075	1.452008
Cl	4.303008	0.518712	-1.581453
O	-1.576964	-2.332926	-0.520872
O	-1.194537	-1.638875	1.573000
N	-2.520932	0.504991	-0.605858
C	-2.786344	1.318099	0.582860
C	-1.514893	2.070776	0.974738
C	-2.034533	1.277059	-1.736187
C	-0.985036	2.932439	-0.162256
C	-0.779188	2.066466	-1.395665
C	-3.613990	-0.371706	-0.988246
C	-3.987254	2.265516	0.468000
C	-3.852150	-1.524914	-0.013304
C	-2.915199	-2.709727	-0.209725
C	-0.863603	-1.731052	0.420702
C	0.426339	-1.215758	-0.109873
C	1.283199	-0.580641	0.778621
C	0.782562	-1.321616	-1.450057
C	2.476242	-0.037519	0.335790
C	1.979476	-0.790247	-1.892421
C	2.828771	-0.143020	-1.006813
H	-2.998498	0.627350	1.402761
H	-0.754082	1.339392	1.256347
H	-1.713675	2.674553	1.863349
H	-2.800803	1.963712	-2.136707
H	-1.805451	0.577761	-2.544959
H	-0.046645	3.408606	0.129570
H	-1.684346	3.744508	-0.384224
H	-0.495156	2.673641	-2.258271
H	0.042666	1.370448	-1.214249
H	-4.556986	0.177477	-1.130101
H	-3.377229	-0.787098	-1.972482
H	-4.923837	1.728271	0.317656
H	-4.096870	2.835928	1.390914
H	-3.889285	2.983865	-0.346708
H	-3.815388	-1.176959	1.018556
H	-4.867389	-1.904049	-0.159832
H	-3.226922	-3.292260	-1.077006
H	-2.934807	-3.368718	0.661601
H	1.012017	-0.500906	1.822590
H	0.127605	-1.809901	-2.156449
H	2.261206	-0.868062	-2.933162

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	1.717624
Cl2	C21	1.715073
O3	C15	1.325782
O3	C14	1.424663
O4	C15	1.202416
N5	C11	1.452444
N5	C8	1.452693
N5	C6	1.464458
C6	C12	1.533942
C6	H22	1.092877
C6	C7	1.528620
C7	C9	1.521830
C7	H23	1.092273
C7	H24	1.092561
C8	H26	1.093439
C8	H25	1.104119
C8	C10	1.521516
C9	H27	1.092005
C9	C10	1.521046
C9	H28	1.094422
C10	H30	1.092152
C10	H29	1.092440
C11	H32	1.094224
C11	H31	1.100439
C11	C13	1.528764
C12	H34	1.090484
C12	H35	1.090583
C12	H33	1.090148
C13	C14	1.523233
C13	H36	1.089568
C13	H37	1.093583
C14	H39	1.092640
C14	H38	1.090272
C15	C16	1.486939
C16	C17	1.388166
C16	C18	1.390753
C17	C19	1.383630
C17	H40	1.081558
C18	C20	1.382260
C18	H41	1.079991
C19	C21	1.392117
C20	C21	1.387266
C20	H42	1.081004

Total SCF energy

	Value	Units
Total Energy	-1748.06548676	Eh
Nuclear Repulsion	2103.73640978	Eh
Electronic Energy	-3851.80189654	Eh
One Electron Energy	-6579.78857178	Eh
Two Electron Energy	2727.98667524	Eh
Potential Energy	-3491.12154014	Eh
Kinetic Energy	1743.05605338	Eh
Virial Ratio	2.00287394
Dispersion correction	-0.026752618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.78528	50.71219	-1.07309
y	8.84288	-9.04725	-0.20437
z	-4.14523	3.22741	-0.91782
μ [Debye]			3.62657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06548676	Eh
Final Single Point Energy	-1748.09223938
Nuclear Repulsion	2103.73640978	Eh
Dispersion correction	-0.026752618	Eh

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