Bioallethrin_S_CONF139_gas

Title:	Bioallethrin_S_CONF139_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454107
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_S_CONF139_gas
O	-0.509016	-0.042215	-1.007970
O	0.517472	1.951873	-0.959292
O	-5.053005	-0.912189	-1.035758
C	2.972403	0.275327	-1.982040
C	3.087845	0.542558	-0.518748
C	1.803755	-0.060138	-1.073329
C	2.901771	1.453231	-2.923321
C	3.678244	-0.915601	-2.587192
C	3.949005	-0.234306	0.395426
C	0.571511	0.750389	-1.014723
C	4.133210	0.021138	1.692843
C	-1.800934	0.555036	-0.888003
C	5.065715	-0.813106	2.518184
C	3.452544	1.129227	2.438871
C	-2.822868	-0.219035	-1.709125
C	-2.294319	0.456439	0.535297
C	-3.513568	-0.094346	0.604545
C	-3.968859	-0.476855	-0.746244
C	-1.463672	0.955056	1.661321
C	-4.345576	-0.343570	1.814470
C	-3.951941	-1.561210	2.602956
C	-2.917597	-2.356423	2.368455
H	2.975537	1.591420	-0.264652
H	1.651916	-1.118569	-0.895975
H	2.334990	1.202051	-3.821880
H	2.443349	2.329127	-2.471876
H	3.910074	1.728951	-3.237223
H	3.652126	-1.797720	-1.948064
H	3.210141	-1.189713	-3.533798
H	4.724784	-0.681540	-2.790790
H	4.484486	-1.076344	-0.031781
H	-1.746646	1.603377	-1.192192
H	5.861926	-0.201372	2.949929
H	4.541264	-1.277516	3.356999
H	5.533376	-1.605290	1.934798
H	2.715068	1.666175	1.845278
H	2.939470	0.734609	3.319650
H	4.181826	1.855640	2.807457
H	-2.412831	-1.177274	-2.035918
H	-3.164646	0.308851	-2.599258
H	-1.118885	1.972990	1.473334
H	-0.571054	0.337090	1.782569
H	-2.003451	0.932354	2.605810
H	-4.322861	0.526534	2.479359
H	-5.390056	-0.449934	1.507401
H	-4.602384	-1.784371	3.442824
H	-2.723266	-3.213560	2.998256
H	-2.234699	-2.195111	1.544501

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	1.340077
O1	C12	1.428339
O2	C10	1.203975
O3	C18	1.203622
C4	C5	1.491966
C4	C7	1.509456
C4	C6	1.517903
C4	C8	1.510871
C5	H23	1.085030
C5	C6	1.523053
C5	C9	1.476763
C6	H24	1.083875
C6	C10	1.476081
C7	H27	1.091435
C7	H26	1.086806
C7	H25	1.091669
C8	H28	1.089633
C8	H30	1.091551
C8	H29	1.091018
C9	C11	1.335093
C9	H31	1.085483
C11	C14	1.499242
C11	C13	1.498905
C12	C16	1.509614
C12	H32	1.092930
C12	C15	1.522424
C13	H33	1.092966
C13	H35	1.089312
C13	H34	1.092857
C14	H38	1.093336
C14	H36	1.088364
C14	H37	1.093042
C15	H39	1.092312
C15	C18	1.518850
C15	H40	1.089868
C16	C19	1.485437
C16	C17	1.339674
C17	C18	1.475884
C17	C20	1.489385
C19	H41	1.091058
C19	H42	1.092406
C19	H43	1.088088
C20	C21	1.503099
C20	H45	1.093866
C20	H44	1.095296
C21	C22	1.325602
C21	H46	1.085475
C22	H48	1.082253
C22	H47	1.081248

Total SCF energy

	Value	Units
Total Energy	-965.40620782	Eh
Nuclear Repulsion	1809.23199123	Eh
Electronic Energy	-2774.63819906	Eh
One Electron Energy	-4904.42415491	Eh
Two Electron Energy	2129.78595585	Eh
Potential Energy	-1926.44719044	Eh
Kinetic Energy	961.04098261	Eh
Virial Ratio	2.00454218
Dispersion correction	-0.022946201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.35029	-21.98338	1.36691
y	-1.20502	1.25257	0.04755
z	8.64527	-8.02165	0.62361
μ [Debye]			3.82083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40620782	Eh
Final Single Point Energy	-965.42915402
Nuclear Repulsion	1809.23199123	Eh
Dispersion correction	-0.022946201	Eh

Report data

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