piperalin_CONF39_gas

Title:	piperalin_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435210
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_CONF39_gas
Cl	3.783817	-3.810913	0.238535
Cl	6.156076	-1.746783	0.212335
O	-0.401386	-0.731749	0.151453
O	0.262500	1.402504	-0.001621
N	-4.090508	1.315104	-0.390072
C	-5.492085	1.365054	0.008578
C	-5.654026	2.375576	1.144037
C	-3.550223	2.593050	-0.814610
C	-5.126693	3.752764	0.761746
C	-3.686219	3.637067	0.283790
C	-3.776766	0.223295	-1.285004
C	-6.480279	1.625501	-1.135089
C	-2.293062	-0.138820	-1.282820
C	-1.782279	-0.349632	0.130688
C	0.510568	0.228339	0.080509
C	1.898658	-0.307396	0.118863
C	2.168180	-1.669785	0.161639
C	2.952730	0.600227	0.106990
C	3.477272	-2.121271	0.189894
C	4.258165	0.151444	0.139185
C	4.528332	-1.209346	0.178936
H	-5.728458	0.375945	0.417120
H	-5.099130	2.009410	2.012490
H	-6.705212	2.429249	1.437885
H	-4.024004	2.961221	-1.741560
H	-2.489672	2.469488	-1.041717
H	-5.195343	4.432629	1.613810
H	-5.745781	4.190929	-0.027237
H	-3.317837	4.597454	-0.082998
H	-3.043322	3.349757	1.120786
H	-4.348215	-0.649589	-0.952952
H	-4.086391	0.412346	-2.325955
H	-6.399090	0.868617	-1.916481
H	-7.505590	1.594616	-0.763424
H	-6.336055	2.597689	-1.607526
H	-2.159781	-1.051718	-1.868979
H	-1.705533	0.634245	-1.781490
H	-2.308821	-1.177950	0.606683
H	-1.941318	0.541007	0.737069
H	1.365273	-2.392628	0.171297
H	2.746324	1.660737	0.073710
H	5.079642	0.854039	0.132784

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	1.717913
Cl2	C21	1.714498
O3	C14	1.432938
O3	C15	1.326070
O4	C15	1.202891
N5	C6	1.458024
N5	C11	1.446162
N5	C8	1.450961
C6	C7	1.528609
C6	H22	1.095954
C6	C12	1.533732
C7	C9	1.523441
C7	H24	1.092803
C7	H23	1.093708
C8	H26	1.091611
C8	C10	1.521496
C8	H25	1.104199
C9	C10	1.522102
C9	H27	1.092219
C9	H28	1.094419
C10	H30	1.093813
C10	H29	1.092054
C11	H31	1.094869
C11	H32	1.102355
C11	C13	1.527256
C12	H34	1.091032
C12	H33	1.090889
C12	H35	1.090480
C13	H37	1.091555
C13	C14	1.517678
C13	H36	1.093037
C14	H38	1.090838
C14	H39	1.089141
C15	C16	1.488381
C16	C18	1.391039
C16	C17	1.389452
C17	H40	1.080396
C17	C19	1.385049
C18	C20	1.380798
C18	H41	1.080922
C19	C21	1.391565
C20	H42	1.080974
C20	C21	1.387919

Total SCF energy

	Value	Units
Total Energy	-1748.07014817	Eh
Nuclear Repulsion	1881.47922036	Eh
Electronic Energy	-3629.54936853	Eh
One Electron Energy	-6135.03138075	Eh
Two Electron Energy	2505.48201222	Eh
Potential Energy	-3491.11295291	Eh
Kinetic Energy	1743.04280473	Eh
Virial Ratio	2.00288423
Dispersion correction	-0.019877807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-78.39296	77.45640	-0.93656
y	36.68547	-36.53911	0.14636
z	-5.64779	5.47872	-0.16907
μ [Debye]			2.44747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07014817	Eh
Final Single Point Energy	-1748.09002598
Nuclear Repulsion	1881.47922036	Eh
Dispersion correction	-0.019877807	Eh

Report data

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