Allethrin_RR_CONF150_water

Title:	Allethrin_RR_CONF150_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453569
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_RR_CONF150_water
O	0.068002	-0.771642	-0.609188
O	0.701698	-2.881516	-0.956729
O	-4.101607	-1.280722	1.302973
C	2.700450	-0.961142	1.151290
C	2.721341	0.097609	0.084466
C	2.337562	-1.312707	-0.281722
C	4.004419	-1.519901	1.662167
C	1.624966	-0.889767	2.207088
C	3.986886	0.655854	-0.445739
C	0.973900	-1.742199	-0.647360
C	4.423082	1.905361	-0.259522
C	-1.293213	-1.112896	-0.888038
C	5.712115	2.372760	-0.864015
C	3.701059	2.936912	0.551827
C	-1.994057	-1.817110	0.261668
C	-2.045766	0.172776	-1.081386
C	-3.156889	0.235696	-0.313876
C	-3.221614	-0.978168	0.522760
C	-1.544402	1.156664	-2.070086
C	-4.130330	1.316646	-0.326088
C	-5.235780	1.427059	0.418022
C	-6.176570	2.576965	0.318441
H	1.897678	0.800464	0.149231
H	3.092297	-1.898156	-0.797426
H	4.420259	-0.870928	2.435641
H	3.851735	-2.505607	2.105558
H	4.752780	-1.622724	0.877226
H	0.724459	-0.380371	1.867750
H	1.342383	-1.887574	2.549226
H	1.997980	-0.340772	3.073795
H	4.603697	-0.017720	-1.034168
H	-1.337447	-1.697652	-1.811589
H	6.408850	2.708574	-0.091631
H	6.202320	1.591633	-1.444731
H	5.546579	3.229709	-1.522028
H	2.779505	2.573468	1.002269
H	4.341641	3.298608	1.360131
H	3.456302	3.810183	-0.058102
H	-1.377327	-1.835662	1.163877
H	-2.272452	-2.846079	0.034694
H	-1.333412	0.662751	-3.020559
H	-0.603422	1.595475	-1.732060
H	-2.240921	1.969916	-2.255403
H	-3.921867	2.118500	-1.028190
H	-5.496605	0.662483	1.138146
H	-7.179541	2.236909	0.050452
H	-6.274873	3.085668	1.280215
H	-5.855022	3.308281	-0.422945

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	1.328190
O1	C12	1.430775
O2	C10	1.211547
O3	C18	1.214355
C4	C5	1.503165
C4	C7	1.507827
C4	C6	1.519477
C4	C8	1.508797
C5	H23	1.084721
C5	C9	1.481337
C5	C6	1.506775
C6	C10	1.475713
C6	H24	1.085507
C7	H25	1.091948
C7	H26	1.091570
C7	H27	1.089380
C8	H30	1.091657
C8	H29	1.092030
C8	H28	1.088828
C9	C11	1.336492
C9	H31	1.086465
C11	C13	1.498492
C11	C14	1.497899
C12	C16	1.502222
C12	H32	1.094003
C12	C15	1.519514
C13	H33	1.093063
C13	H35	1.093044
C13	H34	1.089813
C14	H38	1.092942
C14	H37	1.092943
C14	H36	1.088233
C15	H40	1.089862
C15	H39	1.093015
C15	C18	1.509599
C16	C17	1.351897
C16	C19	1.482204
C17	C18	1.475674
C17	C20	1.454713
C19	H42	1.091907
C19	H41	1.091726
C19	H43	1.086674
C20	C21	1.337128
C20	H44	1.085990
C21	H45	1.082213
C21	C22	1.489055
C22	H48	1.089894
C22	H47	1.092452
C22	H46	1.092432

Solvation input


CPCM Dielectric	-0.03571286Eh
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	-965.42385296	Eh
Nuclear Repulsion	1794.10669030	Eh
Electronic Energy	-2759.53054326	Eh
One Electron Energy	-4874.25923240	Eh
Two Electron Energy	2114.72868914	Eh
Potential Energy	-1926.43473319	Eh
Kinetic Energy	961.01088023	Eh
Virial Ratio	2.00459201
Dispersion correction	-0.022262767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.98540	-14.52692	1.45848
y	17.12461	-14.92281	2.20180
z	3.65114	-4.41881	-0.76767
μ [Debye]			6.99082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42385296	Eh
Final Single Point Energy	-965.44611573
CPCM Dielectric	-0.03571286	Eh
Nuclear Repulsion	1794.1066903	Eh
Dispersion correction	-0.022262767	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License