piperalin_CONF44_octanol

Title:	piperalin_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435111
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_CONF44_octanol
Cl	4.555008	-1.998941	-1.537576
Cl	6.050399	-1.325341	1.141040
O	-0.430181	-1.293902	-0.265499
O	-0.570401	-0.743463	1.898750
N	-4.522139	1.467674	-0.963063
C	-4.377108	2.361339	0.184599
C	-5.300702	3.565981	0.004364
C	-4.187226	2.133438	-2.210468
C	-5.052140	4.293155	-1.308918
C	-5.108955	3.312744	-2.470983
C	-3.873579	0.177609	-0.834006
C	-4.690769	1.667440	1.502502
C	-2.349551	0.183980	-0.655634
C	-1.856385	-1.232184	-0.431569
C	0.081117	-1.026063	0.922718
C	1.565204	-1.111439	0.937282
C	2.291684	-1.476393	-0.190950
C	2.233912	-0.814022	2.120630
C	3.672794	-1.543882	-0.131742
C	3.612527	-0.880182	2.178807
C	4.337252	-1.245440	1.054010
H	-3.343185	2.749125	0.245686
H	-5.158799	4.247872	0.846360
H	-6.339352	3.221035	0.046673
H	-4.276145	1.407504	-3.022734
H	-3.143491	2.491430	-2.224945
H	-4.065672	4.768015	-1.281402
H	-5.780155	5.096975	-1.442933
H	-6.132307	2.949698	-2.603389
H	-4.819189	3.799829	-3.404903
H	-4.324928	-0.362794	0.001559
H	-4.123520	-0.403885	-1.726757
H	-3.954364	0.910159	1.773764
H	-4.699081	2.402002	2.309055
H	-5.674183	1.193070	1.476209
H	-1.861707	0.602625	-1.539541
H	-2.075296	0.812761	0.194579
H	-2.056301	-1.854272	-1.303665
H	-2.351323	-1.692985	0.426139
H	1.794910	-1.712023	-1.121742
H	1.681258	-0.527214	3.004711
H	4.129641	-0.646457	3.099426

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	1.720973
Cl2	C21	1.717216
O3	C14	1.437166
O3	C15	1.320993
O4	C15	1.207053
N5	C8	1.453075
N5	C11	1.449674
N5	C6	1.461779
C6	C12	1.522087
C6	H22	1.105941
C6	C7	1.528618
C7	H23	1.092735
C7	H24	1.095250
C7	C9	1.521603
C8	H26	1.103517
C8	H25	1.093006
C8	C10	1.519281
C9	H27	1.095157
C9	C10	1.521456
C9	H28	1.092745
C10	H30	1.092439
C10	H29	1.093884
C11	H31	1.092667
C11	H32	1.094354
C11	C13	1.534444
C12	H34	1.090953
C12	H35	1.092164
C12	H33	1.090573
C13	H36	1.092953
C13	H37	1.092448
C13	C14	1.516225
C14	H38	1.089730
C14	H39	1.092229
C15	C16	1.486612
C16	C18	1.391381
C16	C17	1.390637
C17	C19	1.384025
C17	H40	1.081055
C18	C20	1.381427
C18	H41	1.081335
C19	C21	1.391611
C20	H42	1.081468
C20	C21	1.387014

Solvation input


CPCM Dielectric	-0.01699043Eh
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	-1748.09042869	Eh
Nuclear Repulsion	1862.09486790	Eh
Electronic Energy	-3610.18529660	Eh
One Electron Energy	-6096.08052631	Eh
Two Electron Energy	2485.89522971	Eh
Potential Energy	-3491.09615944	Eh
Kinetic Energy	1743.00573075	Eh
Virial Ratio	2.00291720
Dispersion correction	-0.018924638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-76.79917	76.37312	-0.42605
y	32.05702	-31.86586	0.19116
z	-5.32804	4.92681	-0.40122
μ [Debye]			1.56488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.09042869	Eh
Final Single Point Energy	-1748.10935333
CPCM Dielectric	-0.01699043	Eh
Nuclear Repulsion	1862.0948679	Eh
Dispersion correction	-0.018924638	Eh

Report data

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