Allethrin_CONF283_water

Title:	Allethrin_CONF283_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453437
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_CONF283_water
O	0.067292	-0.360050	0.745059
O	-0.184277	-2.559222	1.077752
O	3.869236	2.240649	0.889689
C	-2.921864	-0.297511	1.619516
C	-2.737619	0.009138	0.162190
C	-2.114711	-1.243781	0.746155
C	-2.238450	0.588986	2.632312
C	-4.246366	-0.829930	2.109913
C	-3.821537	-0.145553	-0.830128
C	-0.662881	-1.463794	0.878178
C	-4.206768	0.757054	-1.738205
C	1.492436	-0.422991	0.870976
C	-5.312379	0.446607	-2.702709
C	-3.614436	2.124638	-1.892697
C	2.015963	0.825984	1.563667
C	2.136516	-0.413393	-0.492965
C	3.039663	0.573323	-0.608967
C	3.091085	1.340670	0.638437
C	1.802877	-1.449910	-1.497913
C	3.936487	0.864217	-1.762297
C	5.215696	0.078098	-1.766570
C	5.562190	-0.873299	-0.908208
H	-2.041515	0.818014	-0.028485
H	-2.630067	-2.170695	0.517743
H	-1.360003	1.097540	2.240471
H	-2.933954	1.360713	2.967461
H	-1.936152	0.018824	3.512940
H	-4.705017	-1.533788	1.416709
H	-4.118379	-1.343986	3.064214
H	-4.950350	-0.010500	2.267666
H	-4.343282	-1.098273	-0.817150
H	1.779417	-1.327161	1.411599
H	-4.964162	0.531043	-3.735509
H	-5.711376	-0.557904	-2.563768
H	-6.137030	1.156437	-2.597940
H	-4.384179	2.888165	-1.753017
H	-2.809109	2.338733	-1.193111
H	-3.225324	2.264305	-2.904335
H	2.412851	0.629616	2.559576
H	1.237397	1.586042	1.665082
H	2.372244	-1.330502	-2.417181
H	0.741279	-1.425900	-1.753307
H	2.007552	-2.444376	-1.095555
H	3.413935	0.678895	-2.705171
H	4.182511	1.929739	-1.778601
H	5.899426	0.335128	-2.569680
H	6.510125	-1.386770	-1.004832
H	4.927781	-1.179819	-0.085039

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.330084
O1	C12	1.432080
O2	C10	1.211963
O3	C18	1.215981
C4	C8	1.509392
C4	C5	1.500593
C4	C6	1.519764
C4	C7	1.509532
C5	C6	1.516191
C5	C9	1.477668
C5	H23	1.084066
C6	C10	1.474329
C6	H24	1.084866
C7	H25	1.088042
C7	H26	1.091610
C7	H27	1.091776
C8	H28	1.089178
C8	H29	1.091478
C8	H30	1.091762
C9	H31	1.086306
C9	C11	1.337051
C11	C13	1.499674
C11	C14	1.498336
C12	H32	1.091858
C12	C16	1.508399
C12	C15	1.521131
C13	H35	1.093108
C13	H33	1.093188
C13	H34	1.089746
C14	H36	1.093155
C14	H38	1.092852
C14	H37	1.088030
C15	H39	1.089915
C15	H40	1.092766
C15	C18	1.508920
C16	C19	1.481757
C16	C17	1.342661
C17	C18	1.465429
C17	C20	1.489659
C19	H43	1.092129
C19	H42	1.092151
C19	H41	1.087884
C20	H45	1.093678
C20	H44	1.093808
C20	C21	1.501458
C21	H46	1.085604
C21	C22	1.327403
C22	H48	1.083530
C22	H47	1.082391

Solvation input


CPCM Dielectric	-0.03833738Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41685003	Eh
Nuclear Repulsion	1812.05142829	Eh
Electronic Energy	-2777.46827832	Eh
One Electron Energy	-4909.88790398	Eh
Two Electron Energy	2132.41962566	Eh
Potential Energy	-1926.40668978	Eh
Kinetic Energy	960.98983975	Eh
Virial Ratio	2.00460672
Dispersion correction	-0.023235006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.10709	17.28620	-1.82089
y	1.97479	-2.09956	-0.12476
z	-6.89700	5.94036	-0.95664
μ [Debye]			5.23780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41685003	Eh
Final Single Point Energy	-965.44008504
CPCM Dielectric	-0.03833738	Eh
Nuclear Repulsion	1812.05142829	Eh
Dispersion correction	-0.023235006	Eh

Report data

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