piperalin_CONF224_gas

Title:	piperalin_CONF224_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435229
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_CONF224_gas
Cl	5.506794	-1.477579	-0.725742
Cl	5.534705	-1.659903	2.410095
O	-0.625890	-0.535046	0.221838
O	0.432446	-0.450830	-1.745838
N	-4.390233	1.239370	-0.654816
C	-4.205979	2.420506	0.182855
C	-4.010941	3.643457	-0.714428
C	-5.513541	1.340650	-1.565642
C	-5.157369	3.819839	-1.701632
C	-5.354644	2.535279	-2.494171
C	-4.333335	-0.024514	0.046490
C	-5.305808	2.648207	1.226366
C	-2.960326	-0.318942	0.643648
C	-1.873715	-0.219807	-0.406136
C	0.448284	-0.599884	-0.553558
C	1.686912	-0.879041	0.223359
C	2.870215	-1.034221	-0.487522
C	1.702309	-0.974237	1.611224
C	4.058718	-1.281657	0.175697
C	2.890273	-1.215285	2.275657
C	4.071735	-1.368265	1.564951
H	-3.268851	2.282577	0.730947
H	-3.077709	3.517167	-1.270547
H	-3.891688	4.534938	-0.093980
H	-6.483957	1.404936	-1.044160
H	-5.550957	0.424459	-2.160162
H	-4.951100	4.656671	-2.372213
H	-6.080721	4.075533	-1.172657
H	-6.227126	2.609248	-3.147115
H	-4.485638	2.365945	-3.136034
H	-5.094046	-0.123529	0.837700
H	-4.563640	-0.809291	-0.680404
H	-5.413422	1.794417	1.896474
H	-5.062339	3.512042	1.846096
H	-6.281500	2.835400	0.777514
H	-2.741353	0.352586	1.477633
H	-2.981221	-1.327917	1.063293
H	-1.829640	0.781486	-0.837015
H	-2.066589	-0.915794	-1.226668
H	2.863004	-0.959653	-1.566224
H	0.792144	-0.857754	2.181295
H	2.909119	-1.285463	3.354104

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	1.716945
Cl2	C21	1.714527
O3	C14	1.432059
O3	C15	1.326383
O4	C15	1.201665
N5	C6	1.459700
N5	C11	1.446537
N5	C8	1.449718
C6	C7	1.529302
C6	C12	1.533097
C6	H22	1.094367
C7	H23	1.093682
C7	H24	1.092664
C7	C9	1.523148
C8	H25	1.103532
C8	H26	1.092822
C8	C10	1.521365
C9	C10	1.522212
C9	H27	1.092023
C9	H28	1.094428
C10	H29	1.092260
C10	H30	1.093542
C11	H31	1.102043
C11	H32	1.094208
C11	C13	1.525922
C12	H34	1.090666
C12	H35	1.090176
C12	H33	1.090680
C13	H36	1.092900
C13	C14	1.514133
C13	H37	1.092963
C14	H39	1.093102
C14	H38	1.090957
C15	C16	1.488532
C16	C17	1.389114
C16	C18	1.391211
C17	C19	1.383338
C17	H40	1.081300
C18	C20	1.382329
C18	H41	1.080254
C19	C21	1.392012
C20	C21	1.387212
C20	H42	1.080892

Total SCF energy

	Value	Units
Total Energy	-1748.06932668	Eh
Nuclear Repulsion	1861.89647869	Eh
Electronic Energy	-3609.96580537	Eh
One Electron Energy	-6095.65090561	Eh
Two Electron Energy	2485.68510024	Eh
Potential Energy	-3491.11779220	Eh
Kinetic Energy	1743.04846552	Eh
Virial Ratio	2.00288051
Dispersion correction	-0.019212487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.82781	82.32303	-1.50478
y	30.17908	-29.89768	0.28139
z	-7.67944	8.52580	0.84637
μ [Debye]			4.44624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06932668	Eh
Final Single Point Energy	-1748.08853916
Nuclear Repulsion	1861.89647869	Eh
Dispersion correction	-0.019212487	Eh

Report data

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