Allethrin_RR_CONF93_gas

Title:	Allethrin_RR_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453498
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_CONF93_gas
O	0.047393	0.616105	-0.822736
O	0.492381	2.810825	-0.919420
O	-3.971548	-1.538451	-1.546652
C	3.062049	0.333932	-1.503094
C	2.749801	-0.025784	-0.079955
C	2.292353	1.308773	-0.632397
C	4.466225	0.748102	-1.875559
C	2.373037	-0.430760	-2.607865
C	3.768105	-0.050457	0.986987
C	0.869136	1.674380	-0.812607
C	3.955575	-1.013617	1.892421
C	-1.353703	0.823100	-1.009765
C	5.020185	-0.881844	2.940282
C	3.161447	-2.282094	1.970788
C	-1.941436	-0.273753	-1.880685
C	-2.087309	0.708474	0.301186
C	-3.119069	-0.158936	0.238847
C	-3.150747	-0.773023	-1.110551
C	-1.651924	1.540346	1.452464
C	-4.059095	-0.448787	1.308259
C	-5.080111	-1.308785	1.264459
C	-6.003062	-1.547089	2.410004
H	1.957597	-0.758037	0.019397
H	2.869246	2.173331	-0.322117
H	4.944798	1.364996	-1.116443
H	5.094653	-0.131158	-2.027138
H	4.461597	1.319866	-2.804941
H	1.405462	-0.828900	-2.313240
H	2.224722	0.200260	-3.486458
H	2.994872	-1.274581	-2.912120
H	4.418333	0.817692	1.043091
H	-1.516826	1.815538	-1.438693
H	5.729905	-1.711065	2.888065
H	5.581783	0.046078	2.841678
H	4.587305	-0.906148	3.943605
H	3.821066	-3.149939	1.897499
H	2.652688	-2.361807	2.934416
H	2.409826	-2.379130	1.190901
H	-1.237160	-1.099609	-2.002918
H	-2.224862	0.060384	-2.878746
H	-1.534906	2.583217	1.153819
H	-0.676991	1.208904	1.817727
H	-2.345886	1.499195	2.288396
H	-3.902219	0.098473	2.233237
H	-5.271914	-1.872831	0.361327
H	-5.741945	-0.947711	3.282042
H	-7.033860	-1.312670	2.135281
H	-5.994692	-2.598105	2.706726

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	1.339892
O1	C12	1.428600
O2	C10	1.202024
O3	C18	1.204067
C4	C6	1.516859
C4	C7	1.510621
C4	C5	1.500739
C4	C8	1.509970
C5	C6	1.515089
C5	C9	1.475099
C5	H23	1.083352
C6	H24	1.084684
C6	C10	1.480436
C7	H26	1.091328
C7	H27	1.091186
C7	H25	1.088966
C8	H28	1.086978
C8	H30	1.091459
C8	H29	1.091838
C9	H31	1.086106
C9	C11	1.335153
C11	C14	1.498604
C11	C13	1.499590
C12	C16	1.506622
C12	H32	1.093399
C12	C15	1.518887
C13	H35	1.092993
C13	H33	1.092720
C13	H34	1.089107
C14	H36	1.092531
C14	H37	1.092597
C14	H38	1.087462
C15	H40	1.090002
C15	H39	1.092238
C15	C18	1.518160
C16	C19	1.485602
C16	C17	1.349376
C17	C18	1.482896
C17	C20	1.453033
C19	H41	1.091083
C19	H42	1.092596
C19	H43	1.087225
C20	C21	1.335660
C20	H44	1.086134
C21	C22	1.490269
C21	H45	1.081935
C22	H48	1.092130
C22	H47	1.092231
C22	H46	1.089902

Total SCF energy

	Value	Units
Total Energy	-965.41204703	Eh
Nuclear Repulsion	1793.66237761	Eh
Electronic Energy	-2759.07442463	Eh
One Electron Energy	-4873.26326048	Eh
Two Electron Energy	2114.18883584	Eh
Potential Energy	-1926.45611731	Eh
Kinetic Energy	961.04407029	Eh
Virial Ratio	2.00454503
Dispersion correction	-0.021783167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.35128	-15.35057	1.00071
y	-7.39324	7.15932	-0.23392
z	10.84185	-10.08613	0.75572
μ [Debye]			3.24242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41204703	Eh
Final Single Point Energy	-965.43383019
Nuclear Repulsion	1793.66237761	Eh
Dispersion correction	-0.021783167	Eh

Report data

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