piperalin_CONF26_octanol

Title:	piperalin_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435128
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_CONF26_octanol
Cl	3.459655	-3.363118	1.004208
Cl	5.317983	-0.972824	1.851372
O	-0.443776	-0.961771	-1.417178
O	-0.061251	1.246275	-1.449673
N	-3.470004	1.042711	-0.447185
C	-3.062692	2.144809	0.423566
C	-3.369940	3.473543	-0.268232
C	-4.877916	1.082577	-0.801838
C	-4.833432	3.585373	-0.677554
C	-5.231321	2.378269	-1.515531
C	-3.051419	-0.261030	0.028996
C	-3.640661	2.093377	1.841187
C	-2.822427	-1.261283	-1.100816
C	-1.724910	-0.875670	-2.068704
C	0.252294	0.122365	-1.139817
C	1.502589	-0.189262	-0.394667
C	1.861219	-1.494106	-0.073913
C	2.327414	0.863749	-0.011262
C	3.034173	-1.740320	0.618788
C	3.496837	0.618260	0.682293
C	3.856896	-0.683506	0.997125
H	-1.974734	2.072930	0.521621
H	-2.740601	3.556483	-1.159813
H	-3.088819	4.298784	0.390905
H	-5.532501	0.957015	0.077462
H	-5.100173	0.240348	-1.460628
H	-4.998981	4.510817	-1.234351
H	-5.472174	3.644873	0.209280
H	-6.301829	2.390966	-1.733645
H	-4.710522	2.410697	-2.477407
H	-2.122524	-0.144105	0.595041
H	-3.772277	-0.699052	0.737032
H	-3.366034	1.169451	2.353474
H	-3.244142	2.917886	2.436807
H	-4.728595	2.170024	1.866525
H	-2.604845	-2.242163	-0.669457
H	-3.735632	-1.391989	-1.687191
H	-1.886652	0.120499	-2.477153
H	-1.678530	-1.581900	-2.897540
H	1.236510	-2.329607	-0.356786
H	2.061643	1.884369	-0.249497
H	4.134392	1.439685	0.979176

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	1.721353
Cl2	C21	1.717038
O3	C14	1.439862
O3	C15	1.317875
O4	C15	1.207268
N5	C6	1.462440
N5	C11	1.449725
N5	C8	1.452441
C6	C7	1.529222
C6	C12	1.531778
C6	H22	1.094730
C7	H23	1.094469
C7	H24	1.092938
C7	C9	1.523765
C8	H26	1.092132
C8	H25	1.103366
C8	C10	1.520878
C9	H27	1.092646
C9	C10	1.522374
C9	H28	1.094535
C10	H29	1.092576
C10	H30	1.094298
C11	H32	1.101279
C11	C13	1.526243
C11	H31	1.094040
C12	H33	1.091557
C12	H34	1.091698
C12	H35	1.090925
C13	H37	1.093098
C13	C14	1.513290
C13	H36	1.093407
C14	H39	1.089900
C14	H38	1.088735
C15	C16	1.488488
C16	C18	1.391462
C16	C17	1.390725
C17	C19	1.384297
C17	H40	1.080898
C18	C20	1.381605
C18	H41	1.081229
C19	C21	1.391714
C20	H42	1.081367
C20	C21	1.386851

Solvation input


CPCM Dielectric	-0.01744485Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1748.08834161	Eh
Nuclear Repulsion	1941.58957913	Eh
Electronic Energy	-3689.67792075	Eh
One Electron Energy	-6255.75356662	Eh
Two Electron Energy	2566.07564587	Eh
Potential Energy	-3491.09495206	Eh
Kinetic Energy	1743.00661045	Eh
Virial Ratio	2.00291550
Dispersion correction	-0.020961938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.68807	66.62363	-1.06443
y	29.16880	-29.44225	-0.27345
z	-9.79329	9.85714	0.06385
μ [Debye]			2.79814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08834161	Eh
Final Single Point Energy	-1748.10930355
CPCM Dielectric	-0.01744485	Eh
Nuclear Repulsion	1941.58957913	Eh
Dispersion correction	-0.020961938	Eh

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