piperalin_CONF166_octanol

Title:	piperalin_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435161
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_CONF166_octanol
Cl	3.567128	1.128507	-0.202348
Cl	5.697150	-1.166349	0.059103
O	-0.858357	-1.281033	1.067815
O	-0.427188	-3.419583	1.535665
N	-3.711508	1.522667	-0.538337
C	-4.449123	1.620199	-1.795617
C	-5.330881	2.869388	-1.760629
C	-2.874532	2.678978	-0.272369
C	-4.528854	4.133330	-1.472920
C	-3.702215	3.952916	-0.206617
C	-3.002583	0.269137	-0.364262
C	-3.583963	1.570271	-3.058602
C	-2.967864	-0.156676	1.100392
C	-2.258498	-1.468264	1.339396
C	-0.056924	-2.319438	1.204057
C	1.362412	-1.994332	0.908588
C	1.759780	-0.717976	0.526210
C	2.310971	-3.005545	1.025429
C	3.094081	-0.458566	0.265390
C	3.642436	-2.746697	0.764124
C	4.038970	-1.473587	0.382495
H	-5.114573	0.751029	-1.829406
H	-6.088286	2.741736	-0.981070
H	-5.869907	2.961163	-2.706958
H	-2.073985	2.797048	-1.022193
H	-2.365948	2.531682	0.682856
H	-5.200128	4.989730	-1.373071
H	-3.867380	4.361728	-2.314346
H	-3.040704	4.808066	-0.049764
H	-4.366500	3.901932	0.661399
H	-3.524089	-0.508714	-0.929502
H	-1.982713	0.311127	-0.776028
H	-2.907459	2.421606	-3.146668
H	-2.975801	0.664303	-3.094812
H	-4.216639	1.566205	-3.948221
H	-2.519849	0.618122	1.728876
H	-3.994306	-0.282241	1.453209
H	-2.655266	-2.253526	0.690626
H	-2.384906	-1.790244	2.375173
H	1.041822	0.084449	0.428194
H	2.014926	-4.002531	1.321926
H	4.377351	-3.534808	0.856319

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	1.720858
Cl2	C21	1.717131
O3	C15	1.318765
O3	C14	1.438474
O4	C15	1.207219
N5	C11	1.450591
N5	C6	1.460939
N5	C8	1.452007
C6	H22	1.095181
C6	C12	1.531707
C6	C7	1.529443
C7	H23	1.094381
C7	H24	1.092937
C7	C9	1.524327
C8	C10	1.520625
C8	H25	1.103201
C8	H26	1.092158
C9	H27	1.092703
C9	H28	1.094400
C9	C10	1.522959
C10	H29	1.092466
C10	H30	1.094224
C11	H31	1.093854
C11	C13	1.525691
C11	H32	1.100659
C12	H33	1.090956
C12	H35	1.091658
C12	H34	1.091765
C13	H37	1.092625
C13	H36	1.093628
C13	C14	1.510161
C14	H38	1.093144
C14	H39	1.092009
C15	C16	1.485769
C16	C18	1.391391
C16	C17	1.390395
C17	C19	1.384081
C17	H40	1.081183
C18	C20	1.381333
C18	H41	1.081450
C19	C21	1.391688
C20	C21	1.386971
C20	H42	1.081535

Solvation input


CPCM Dielectric	-0.01716621Eh
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	-1748.08979657	Eh
Nuclear Repulsion	1887.84527546	Eh
Electronic Energy	-3635.93507203	Eh
One Electron Energy	-6147.50567039	Eh
Two Electron Energy	2511.57059837	Eh
Potential Energy	-3491.10510931	Eh
Kinetic Energy	1743.01531274	Eh
Virial Ratio	2.00291132
Dispersion correction	-0.018931642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.56721	65.90706	-0.66015
y	21.63653	-21.29956	0.33697
z	-11.00387	10.73787	-0.26600
μ [Debye]			2.00157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08979657	Eh
Final Single Point Energy	-1748.10872821
CPCM Dielectric	-0.01716621	Eh
Nuclear Repulsion	1887.84527546	Eh
Dispersion correction	-0.018931642	Eh

Report data

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