piperalin_CONF190_octanol

Title:	piperalin_CONF190_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435146
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_CONF190_octanol
Cl	3.451150	-1.256380	3.258781
Cl	5.971222	-1.761019	1.452683
O	-0.356132	-0.690032	-0.238286
O	0.489012	-0.925505	-2.290695
N	-4.138963	1.244656	-0.824738
C	-4.219884	2.419873	0.041369
C	-4.000695	3.677531	-0.801391
C	-5.110772	1.253461	-1.901939
C	-4.975565	3.757807	-1.969233
C	-4.915994	2.475034	-2.787243
C	-4.041698	-0.017047	-0.117057
C	-5.502888	2.521279	0.873071
C	-2.629750	-0.300744	0.388589
C	-1.670784	-0.454078	-0.770121
C	0.626955	-0.898645	-1.091124
C	1.936887	-1.108969	-0.420774
C	2.067721	-1.087527	0.963361
C	3.058036	-1.330885	-1.214326
C	3.308506	-1.287292	1.544052
C	4.296267	-1.528965	-0.634648
C	4.426513	-1.509529	0.745921
H	-3.386389	2.355050	0.747338
H	-2.976816	3.668153	-1.187341
H	-4.087676	4.561423	-0.164460
H	-6.153481	1.221002	-1.545328
H	-4.966630	0.349203	-2.497786
H	-4.743304	4.623172	-2.594703
H	-5.994968	3.912177	-1.602360
H	-5.673688	2.479833	-3.574119
H	-3.942636	2.400715	-3.281706
H	-4.742899	-0.095516	0.725465
H	-4.326080	-0.816941	-0.806229
H	-5.647242	1.647328	1.509810
H	-5.451182	3.388588	1.533708
H	-6.400097	2.631921	0.263049
H	-2.292639	0.495886	1.056889
H	-2.651539	-1.220961	0.978275
H	-1.655728	0.446481	-1.385384
H	-1.965949	-1.295428	-1.402660
H	1.213055	-0.918357	1.603348
H	2.972617	-1.348269	-2.292026
H	5.164902	-1.699510	-1.255623

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	1.720930
Cl2	C21	1.717232
O3	C14	1.437648
O3	C15	1.318071
O4	C15	1.207775
N5	C6	1.462130
N5	C8	1.450811
N5	C11	1.449885
C6	C7	1.529703
C6	C12	1.532355
C6	H22	1.094216
C7	H23	1.094246
C7	H24	1.092937
C7	C9	1.523375
C8	H26	1.092471
C8	H25	1.102482
C8	C10	1.521165
C9	H27	1.092710
C9	C10	1.522562
C9	H28	1.094353
C10	H29	1.092381
C10	H30	1.094277
C11	H32	1.093463
C11	H31	1.098947
C11	C13	1.526355
C12	H34	1.091485
C12	H35	1.090574
C12	H33	1.090901
C13	H36	1.093109
C13	C14	1.511865
C13	H37	1.093162
C14	H38	1.090771
C14	H39	1.093205
C15	C16	1.486448
C16	C17	1.390470
C16	C18	1.391383
C17	H40	1.081044
C17	C19	1.384433
C18	C20	1.381477
C18	H41	1.081220
C19	C21	1.391525
C20	C21	1.386835
C20	H42	1.081306

Solvation input


CPCM Dielectric	-0.01633146Eh
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	-1748.08773980	Eh
Nuclear Repulsion	1863.70561493	Eh
Electronic Energy	-3611.79335473	Eh
One Electron Energy	-6099.45852462	Eh
Two Electron Energy	2487.66516990	Eh
Potential Energy	-3491.10826633	Eh
Kinetic Energy	1743.02052653	Eh
Virial Ratio	2.00290714
Dispersion correction	-0.018990024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-76.27242	74.97951	-1.29291
y	29.64518	-29.40543	0.23975
z	-21.31380	21.56414	0.25035
μ [Debye]			3.40237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.0877398	Eh
Final Single Point Energy	-1748.10672982
CPCM Dielectric	-0.01633146	Eh
Nuclear Repulsion	1863.70561493	Eh
Dispersion correction	-0.018990024	Eh

Report data

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