piperalin_CONF107_octanol

Title:	piperalin_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435176
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_CONF107_octanol
Cl	5.443707	-0.740592	1.811513
Cl	5.753122	-2.600407	-0.701548
O	-0.574638	-0.765113	0.043412
O	0.251429	0.205817	1.875067
N	-4.220709	1.340063	-0.610076
C	-5.296650	1.928982	0.183672
C	-5.076734	3.439039	0.285019
C	-4.114621	1.897099	-1.946715
C	-4.954467	4.095028	-1.085279
C	-3.872963	3.397511	-1.898666
C	-4.209578	-0.109911	-0.602133
C	-6.710183	1.590417	-0.298490
C	-2.810165	-0.691282	-0.789988
C	-1.884738	-0.239206	0.316500
C	0.397961	-0.461367	0.879192
C	1.708657	-1.021666	0.458615
C	2.825610	-0.689413	1.216211
C	1.849932	-1.847150	-0.652908
C	4.073067	-1.171120	0.864673
C	3.096840	-2.332701	-1.001381
C	4.211200	-1.995736	-0.248042
H	-5.194346	1.515611	1.192932
H	-4.158104	3.621892	0.851199
H	-5.892623	3.887008	0.858030
H	-5.008723	1.687288	-2.558471
H	-3.280538	1.417131	-2.463110
H	-4.727486	5.158184	-0.974981
H	-5.908916	4.039615	-1.618154
H	-3.833641	3.791355	-2.917226
H	-2.893615	3.586760	-1.447402
H	-4.598912	-0.450964	0.361842
H	-4.873424	-0.541638	-1.366957
H	-7.450740	2.006048	0.387682
H	-6.929043	1.986385	-1.290998
H	-6.875583	0.511892	-0.331597
H	-2.888400	-1.781627	-0.793461
H	-2.399546	-0.402765	-1.761126
H	-2.231872	-0.606163	1.286128
H	-1.838307	0.849379	0.360399
H	2.726324	-0.048191	2.081641
H	0.997857	-2.122332	-1.258105
H	3.205371	-2.975881	-1.863822

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	1.720615
Cl2	C21	1.717212
O3	C15	1.317854
O3	C14	1.437886
O4	C15	1.207631
N5	C6	1.460996
N5	C11	1.450038
N5	C8	1.451946
C6	C7	1.529348
C6	H22	1.095421
C6	C12	1.531399
C7	H23	1.094475
C7	H24	1.093020
C7	C9	1.524135
C8	H26	1.092121
C8	H25	1.103487
C8	C10	1.520508
C9	H27	1.092697
C9	C10	1.522425
C9	H28	1.094532
C10	H30	1.094795
C10	H29	1.092760
C11	H31	1.094142
C11	H32	1.100925
C11	C13	1.526970
C12	H35	1.091636
C12	H33	1.091790
C12	H34	1.090762
C13	C14	1.511656
C13	H37	1.093142
C13	H36	1.093154
C14	H39	1.090459
C14	H38	1.093315
C15	C16	1.486184
C16	C18	1.391713
C16	C17	1.389938
C17	H40	1.081662
C17	C19	1.382668
C18	C20	1.382741
C18	H41	1.080750
C19	C21	1.391836
C20	H42	1.081325
C20	C21	1.386673

Solvation input


CPCM Dielectric	-0.01673829Eh
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	-1748.08921611	Eh
Nuclear Repulsion	1853.59641500	Eh
Electronic Energy	-3601.68563112	Eh
One Electron Energy	-6079.26860033	Eh
Two Electron Energy	2477.58296921	Eh
Potential Energy	-3491.10669548	Eh
Kinetic Energy	1743.01747937	Eh
Virial Ratio	2.00290975
Dispersion correction	-0.018952325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.97617	83.11947	-1.85670
y	28.76987	-29.28335	-0.51349
z	-13.71629	12.29248	-1.42381
μ [Debye]			6.08880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08921611	Eh
Final Single Point Energy	-1748.10816844
CPCM Dielectric	-0.01673829	Eh
Nuclear Repulsion	1853.596415	Eh
Dispersion correction	-0.018952325	Eh

Report data

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