piperalin_CONF154_gas

Title:	piperalin_CONF154_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435246
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_CONF154_gas
Cl	3.718176	0.357578	2.336296
Cl	5.621766	-0.799782	0.118619
O	-0.901280	-1.590128	0.999860
O	-0.701309	-2.720985	-0.922864
N	-3.692050	1.542328	-0.218572
C	-3.641886	1.470159	-1.677372
C	-4.735152	2.364082	-2.264948
C	-3.557542	2.891134	0.299205
C	-4.634098	3.801304	-1.772987
C	-4.632923	3.814568	-0.251413
C	-2.803351	0.626769	0.466739
C	-2.269017	1.768181	-2.292516
C	-3.073151	-0.835859	0.134960
C	-2.317641	-1.797718	1.032882
C	-0.218928	-2.077128	-0.029938
C	1.227460	-1.738470	0.046247
C	1.747840	-0.937232	1.055152
C	2.074183	-2.242394	-0.935472
C	3.100366	-0.641444	1.082835
C	3.423935	-1.952366	-0.906001
C	3.944169	-1.151247	0.100765
H	-3.902294	0.445311	-1.956339
H	-5.707113	1.955738	-1.974129
H	-4.687527	2.321085	-3.355758
H	-2.562830	3.325979	0.097077
H	-3.648035	2.843551	1.387776
H	-5.463478	4.394867	-2.163614
H	-3.719581	4.269667	-2.149740
H	-4.472917	4.825071	0.131364
H	-5.607538	3.482521	0.117307
H	-1.740482	0.860116	0.292275
H	-2.962998	0.767728	1.541198
H	-1.508219	1.066088	-1.948216
H	-2.316219	1.676987	-3.378361
H	-1.910698	2.772634	-2.065130
H	-4.140583	-1.034640	0.267910
H	-2.843133	-1.063604	-0.906978
H	-2.550463	-2.831154	0.769835
H	-2.588571	-1.643577	2.078006
H	1.108759	-0.534182	1.827201
H	1.672025	-2.864139	-1.723037
H	4.085352	-2.344266	-1.665774

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	1.717818
Cl2	C21	1.714111
O3	C15	1.327877
O3	C14	1.431874
O4	C15	1.201899
N5	C6	1.461445
N5	C11	1.448339
N5	C8	1.451021
C6	H22	1.093594
C6	C7	1.529567
C6	C12	1.533619
C7	H24	1.092695
C7	C9	1.522447
C7	H23	1.093631
C8	H25	1.104263
C8	H26	1.093362
C8	C10	1.520643
C9	H28	1.094371
C9	C10	1.521632
C9	H27	1.092144
C10	H29	1.092354
C10	H30	1.093656
C11	C13	1.523860
C11	H32	1.095362
C11	H31	1.102079
C12	H35	1.090423
C12	H34	1.090690
C12	H33	1.091004
C13	H36	1.093892
C13	H37	1.091060
C13	C14	1.517311
C14	H38	1.091508
C14	H39	1.090618
C15	C16	1.487458
C16	C17	1.389484
C16	C18	1.390917
C17	C19	1.384768
C17	H40	1.080247
C18	C20	1.380875
C18	H41	1.080998
C19	C21	1.391533
C20	H42	1.080885
C20	C21	1.387809

Total SCF energy

	Value	Units
Total Energy	-1748.06819507	Eh
Nuclear Repulsion	1915.58474623	Eh
Electronic Energy	-3663.65294130	Eh
One Electron Energy	-6202.98667368	Eh
Two Electron Energy	2539.33373238	Eh
Potential Energy	-3491.11407415	Eh
Kinetic Energy	1743.04587908	Eh
Virial Ratio	2.00288134
Dispersion correction	-0.019860294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-64.68447	64.17304	-0.51143
y	21.81627	-21.64807	0.16820
z	-17.12257	17.15939	0.03682
μ [Debye]			1.37165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06819507	Eh
Final Single Point Energy	-1748.08805537
Nuclear Repulsion	1915.58474623	Eh
Dispersion correction	-0.019860294	Eh

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