piperalin_CONF146_gas

Title:	piperalin_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435249
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_CONF146_gas
Cl	3.658277	0.789638	-0.629698
Cl	5.696396	-0.885986	1.075412
O	-0.838026	-1.659516	0.237806
O	-0.486957	-3.390418	1.608541
N	-3.427851	1.432590	-1.114783
C	-2.866483	2.773761	-0.992133
C	-3.357749	3.633959	-2.156753
C	-4.876484	1.407631	-1.147060
C	-4.878214	3.658794	-2.250477
C	-5.412564	2.234210	-2.306825
C	-2.850232	0.470215	-0.203605
C	-3.107524	3.448979	0.362112
C	-2.878449	-0.948118	-0.767229
C	-2.232115	-1.970515	0.141075
C	-0.078666	-2.443294	0.992420
C	1.347740	-2.018532	0.988117
C	1.793131	-0.923273	0.258608
C	2.255505	-2.756351	1.740737
C	3.131805	-0.567940	0.280758
C	3.590286	-2.403007	1.763707
C	4.035762	-1.308939	1.035524
H	-1.782755	2.662567	-1.108388
H	-2.950281	3.221991	-3.084360
H	-2.958417	4.646233	-2.056590
H	-5.325586	1.761229	-0.202055
H	-5.208780	0.374196	-1.266593
H	-5.192466	4.221990	-3.131855
H	-5.305161	4.180280	-1.388207
H	-6.504707	2.225464	-2.287951
H	-5.103306	1.765370	-3.245253
H	-1.809229	0.754297	-0.030801
H	-3.335393	0.475737	0.788262
H	-4.164622	3.616746	0.569495
H	-2.703847	2.854365	1.182874
H	-2.612106	4.420297	0.394720
H	-3.909480	-1.275196	-0.925403
H	-2.399423	-0.956850	-1.748779
H	-2.353818	-2.979728	-0.258820
H	-2.682577	-1.957200	1.137658
H	1.107686	-0.336889	-0.335959
H	1.912670	-3.610302	2.307810
H	4.298011	-2.974675	2.347245

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	1.717300
Cl2	C21	1.714114
O3	C15	1.326792
O3	C14	1.431629
O4	C15	1.201395
N5	C8	1.449207
N5	C11	1.445702
N5	C6	1.459081
C6	C12	1.532318
C6	C7	1.528929
C6	H22	1.095603
C7	H24	1.092793
C7	H23	1.093710
C7	C9	1.523553
C8	C10	1.521732
C8	H26	1.092107
C8	H25	1.104427
C9	C10	1.522545
C9	H28	1.094414
C9	H27	1.092141
C10	H30	1.093663
C10	H29	1.092341
C11	C13	1.526479
C11	H32	1.104179
C11	H31	1.092818
C12	H33	1.090234
C12	H34	1.090950
C12	H35	1.090853
C13	H36	1.093172
C13	H37	1.092237
C13	C14	1.512633
C14	H39	1.093742
C14	H38	1.092355
C15	C16	1.488313
C16	C18	1.390989
C16	C17	1.389298
C17	C19	1.385208
C17	H40	1.080366
C18	C20	1.380949
C18	H41	1.080898
C19	C21	1.391362
C20	C21	1.387690
C20	H42	1.080831

Total SCF energy

	Value	Units
Total Energy	-1748.06979259	Eh
Nuclear Repulsion	1886.63915860	Eh
Electronic Energy	-3634.70895119	Eh
One Electron Energy	-6145.01583275	Eh
Two Electron Energy	2510.30688156	Eh
Potential Energy	-3491.11550890	Eh
Kinetic Energy	1743.04571631	Eh
Virial Ratio	2.00288235
Dispersion correction	-0.018929845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.25112	67.51351	-0.73761
y	22.41646	-22.10471	0.31174
z	-11.64721	11.53030	-0.11691
μ [Debye]			2.05700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06979259	Eh
Final Single Point Energy	-1748.08872244
Nuclear Repulsion	1886.6391586	Eh
Dispersion correction	-0.018929845	Eh

Report data

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