piperalin_CONF20_octanol

Title:	piperalin_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435144
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_CONF20_octanol
Cl	3.602494	0.330279	2.166151
Cl	4.585086	0.356487	-0.819417
O	-1.485271	-2.281173	-0.413340
O	-1.207747	-1.786451	1.746808
N	-2.626062	0.490841	-0.790344
C	-2.717563	1.332648	0.404753
C	-1.393640	2.075668	0.593279
C	-2.331834	1.248733	-1.994927
C	-1.013313	2.895308	-0.632762
C	-1.020559	2.008648	-1.869663
C	-3.747201	-0.413691	-0.981571
C	-3.909099	2.296356	0.435960
C	-3.819534	-1.550196	0.032915
C	-2.847021	-2.690341	-0.211032
C	-0.803941	-1.810057	0.608043
C	0.543681	-1.317452	0.217139
C	1.362597	-0.810970	1.219713
C	0.987319	-1.312650	-1.101457
C	2.608690	-0.297843	0.909431
C	2.234431	-0.800999	-1.411947
C	3.046366	-0.288393	-0.411837
H	-2.829092	0.665320	1.263736
H	-0.605823	1.343553	0.794109
H	-1.460130	2.712542	1.479010
H	-3.138337	1.952677	-2.261685
H	-2.260700	0.545162	-2.828622
H	-0.028922	3.348566	-0.493059
H	-1.715639	3.723804	-0.767561
H	-0.859025	2.599742	-2.774486
H	-0.196309	1.290965	-1.809828
H	-4.713432	0.113392	-0.985848
H	-3.654623	-0.850773	-1.980634
H	-4.863376	1.771602	0.369206
H	-3.915849	2.843858	1.380321
H	-3.885616	3.034638	-0.366724
H	-3.742119	-1.176673	1.054487
H	-4.813549	-2.001866	-0.034624
H	-3.099910	-3.202203	-1.139134
H	-2.898214	-3.424086	0.596856
H	1.027611	-0.806949	2.248155
H	0.371633	-1.697318	-1.901938
H	2.576593	-0.794553	-2.437703

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	1.720909
Cl2	C21	1.717455
O3	C14	1.436214
O3	C15	1.315060
O4	C15	1.208471
N5	C8	1.453269
N5	C6	1.464673
N5	C11	1.453168
C6	H22	1.093443
C6	C12	1.532796
C6	C7	1.529834
C7	H24	1.092954
C7	C9	1.523035
C7	H23	1.094066
C8	H26	1.093215
C8	H25	1.103243
C8	C10	1.520725
C9	H27	1.092696
C9	C10	1.521888
C9	H28	1.094458
C10	H30	1.094549
C10	H29	1.092790
C11	H32	1.094412
C11	H31	1.100653
C11	C13	1.525142
C12	H33	1.091085
C12	H34	1.091614
C12	H35	1.090832
C13	C14	1.518296
C13	H36	1.090469
C13	H37	1.093907
C14	H39	1.092559
C14	H38	1.089646
C15	C16	1.487128
C16	C18	1.391234
C16	C17	1.390073
C17	C19	1.382867
C17	H40	1.081631
C18	C20	1.383286
C18	H41	1.080652
C19	C21	1.391905
C20	C21	1.386443
C20	H42	1.081338

Solvation input


CPCM Dielectric	-0.01650032Eh
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	-1748.08452998	Eh
Nuclear Repulsion	2068.71772556	Eh
Electronic Energy	-3816.80225555	Eh
One Electron Energy	-6510.21701773	Eh
Two Electron Energy	2693.41476218	Eh
Potential Energy	-3491.09804783	Eh
Kinetic Energy	1743.01351784	Eh
Virial Ratio	2.00290934
Dispersion correction	-0.025080393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.57101	52.17556	-1.39545
y	11.04450	-11.30767	-0.26317
z	-11.57590	10.01462	-1.56128
μ [Debye]			5.36441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08452998	Eh
Final Single Point Energy	-1748.10961038
CPCM Dielectric	-0.01650032	Eh
Nuclear Repulsion	2068.71772556	Eh
Dispersion correction	-0.025080393	Eh

Report data

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