piperalin_CONF36_gas

Title:	piperalin_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435213
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_CONF36_gas
Cl	3.894408	-0.437186	2.102641
Cl	4.502951	0.694051	-0.768017
O	-1.491379	-2.126056	-0.613241
O	-1.086915	-2.117680	1.587020
N	-2.758896	0.607820	-0.835229
C	-2.583611	1.300447	0.441797
C	-1.265263	2.076749	0.417961
C	-2.741997	1.503943	-1.976596
C	-1.184437	3.043709	-0.755247
C	-1.443904	2.291959	-2.052145
C	-3.890163	-0.296817	-0.888870
C	-3.756191	2.196084	0.861666
C	-3.795957	-1.506870	0.035660
C	-2.826004	-2.586709	-0.413795
C	-0.753141	-1.877104	0.456119
C	0.555210	-1.266983	0.101994
C	1.505744	-1.147721	1.106958
C	0.833552	-0.781079	-1.171106
C	2.729230	-0.556328	0.846875
C	2.049908	-0.177020	-1.428569
C	3.002183	-0.062238	-0.425738
H	-2.475769	0.533758	1.214028
H	-0.440936	1.362680	0.349353
H	-1.142649	2.605802	1.365892
H	-3.595252	2.204891	-1.978815
H	-2.849198	0.900445	-2.881798
H	-0.204902	3.525709	-0.779931
H	-1.917202	3.848433	-0.640045
H	-1.484609	2.976842	-2.902266
H	-0.619079	1.598775	-2.239218
H	-4.846289	0.215555	-0.692386
H	-3.968227	-0.661854	-1.918187
H	-4.685566	1.634803	0.965200
H	-3.548847	2.647454	1.832623
H	-3.942946	3.008865	0.159321
H	-3.592278	-1.213200	1.066257
H	-4.781191	-1.982403	0.061152
H	-3.124605	-2.971908	-1.389629
H	-2.834980	-3.419466	0.293380
H	1.288514	-1.515543	2.100320
H	0.096134	-0.852417	-1.956771
H	2.269096	0.213692	-2.412410

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	1.717202
Cl2	C21	1.715061
O3	C14	1.425905
O3	C15	1.323066
O4	C15	1.203420
N5	C8	1.451220
N5	C6	1.463302
N5	C11	1.449486
C6	H22	1.093518
C6	C12	1.534079
C6	C7	1.530116
C7	H24	1.092476
C7	C9	1.522485
C7	H23	1.092756
C8	H25	1.104254
C8	H26	1.093203
C8	C10	1.520435
C9	H27	1.091981
C9	C10	1.521314
C9	H28	1.094439
C10	H29	1.092441
C10	H30	1.093543
C11	H31	1.102410
C11	H32	1.094915
C11	C13	1.525732
C12	H35	1.090311
C12	H34	1.090635
C12	H33	1.090639
C13	C14	1.519497
C13	H36	1.090806
C13	H37	1.094289
C14	H39	1.092548
C14	H38	1.090776
C15	C16	1.486417
C16	C18	1.390813
C16	C17	1.388413
C17	C19	1.383585
C17	H40	1.081319
C18	C20	1.382279
C18	H41	1.079881
C19	C21	1.392183
C20	C21	1.387686
C20	H42	1.081038

Total SCF energy

	Value	Units
Total Energy	-1748.06541569	Eh
Nuclear Repulsion	2058.33580798	Eh
Electronic Energy	-3806.40122367	Eh
One Electron Energy	-6488.78501475	Eh
Two Electron Energy	2682.38379108	Eh
Potential Energy	-3491.12345211	Eh
Kinetic Energy	1743.05803642	Eh
Virial Ratio	2.00287276
Dispersion correction	-0.024880245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.27562	54.15817	-1.11745
y	13.84732	-13.69877	0.14856
z	-10.62301	9.66188	-0.96113
μ [Debye]			3.76539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06541569	Eh
Final Single Point Energy	-1748.09029593
Nuclear Repulsion	2058.33580798	Eh
Dispersion correction	-0.024880245	Eh

Report data

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