piperalin_CONF7_gas

Title:	piperalin_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435196
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_CONF7_gas
Cl	3.709915	0.226124	-1.261962
Cl	4.059100	1.082183	1.744002
O	-1.686176	-2.097860	0.926645
O	-0.955107	-2.250669	-1.184796
N	-2.616755	0.490396	-0.228723
C	-2.245579	1.592701	0.656454
C	-0.928042	2.215827	0.190394
C	-2.710285	0.871437	-1.626366
C	-0.972413	2.639857	-1.271476
C	-1.404210	1.462006	-2.132125
C	-3.792440	-0.232629	0.222163
C	-3.333656	2.657985	0.841694
C	-3.825551	-1.688197	-0.241560
C	-2.961305	-2.632129	0.581450
C	-0.812203	-1.888157	-0.047701
C	0.398744	-1.179304	0.444714
C	1.386124	-0.869122	-0.480452
C	0.558641	-0.799485	1.773395
C	2.514872	-0.168320	-0.093341
C	1.690407	-0.108855	2.164381
C	2.669532	0.214406	1.236431
H	-2.060790	1.141565	1.638621
H	-0.126763	1.486421	0.322608
H	-0.685144	3.065376	0.833403
H	-3.533911	1.585336	-1.807263
H	-2.946328	-0.016402	-2.215729
H	0.007577	3.006347	-1.584012
H	-1.668416	3.473385	-1.408872
H	-1.523601	1.762823	-3.175490
H	-0.635296	0.685326	-2.109518
H	-3.815409	-0.207924	1.316491
H	-4.721489	0.260264	-0.106487
H	-3.005027	3.410326	1.559829
H	-3.575328	3.178045	-0.085895
H	-4.260607	2.230841	1.226029
H	-4.851466	-2.058832	-0.158062
H	-3.568932	-1.761635	-1.297857
H	-2.845649	-3.591228	0.070511
H	-3.431106	-2.822789	1.546895
H	1.266881	-1.167479	-1.513169
H	-0.198571	-1.031370	2.507851
H	1.819520	0.190690	3.195086

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	1.717378
Cl2	C21	1.715099
O3	C14	1.424976
O3	C15	1.325577
O4	C15	1.202007
N5	C6	1.461638
N5	C8	1.451670
N5	C11	1.451998
C6	H22	1.096505
C6	C12	1.533967
C6	C7	1.530164
C7	H23	1.091587
C7	H24	1.092792
C7	C9	1.522772
C8	H25	1.104869
C8	H26	1.091478
C8	C10	1.519999
C9	C10	1.521348
C9	H27	1.091959
C9	H28	1.094562
C10	H29	1.092408
C10	H30	1.093148
C11	H32	1.101856
C11	H31	1.094848
C11	C13	1.528010
C12	H33	1.090748
C12	H35	1.090598
C12	H34	1.090545
C13	H37	1.089500
C13	H36	1.094004
C13	C14	1.521603
C14	H39	1.090481
C14	H38	1.092843
C15	C16	1.487057
C16	C18	1.391123
C16	C17	1.388187
C17	H40	1.081545
C17	C19	1.383853
C18	C20	1.382293
C18	H41	1.080077
C19	C21	1.392369
C20	C21	1.387182
C20	H42	1.081087

Total SCF energy

	Value	Units
Total Energy	-1748.06700360	Eh
Nuclear Repulsion	2100.47759769	Eh
Electronic Energy	-3848.54460129	Eh
One Electron Energy	-6573.25815512	Eh
Two Electron Energy	2724.71355383	Eh
Potential Energy	-3491.12057579	Eh
Kinetic Energy	1743.05357219	Eh
Virial Ratio	2.00287623
Dispersion correction	-0.026433394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.39881	50.21514	-1.18367
y	9.08945	-8.96603	0.12342
z	-3.63465	4.44899	0.81434
μ [Debye]			3.66536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.0670036	Eh
Final Single Point Energy	-1748.09343699
Nuclear Repulsion	2100.47759769	Eh
Dispersion correction	-0.026433394	Eh

Report data

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