Bioallethrin_CONF306_gas

Title:	Bioallethrin_CONF306_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453897
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_CONF306_gas
O	-0.080301	0.412585	0.531587
O	0.427847	-0.083723	2.656820
O	-3.808671	2.306270	-1.326453
C	2.127144	-1.682858	-0.086680
C	2.546170	-0.288247	-0.410159
C	2.000870	-0.597730	0.970333
C	3.182846	-2.727244	0.190008
C	0.906423	-2.250934	-0.769683
C	3.969313	0.102123	-0.578370
C	0.717843	-0.078495	1.489926
C	4.448820	1.329399	-0.372241
C	-1.361274	0.933756	0.894050
C	3.599672	2.474330	0.089135
C	5.894561	1.651641	-0.597857
C	-1.747032	2.048784	-0.068470
C	-2.433335	-0.116902	0.724028
C	-3.404140	0.288056	-0.105932
C	-3.102650	1.639075	-0.615966
C	-2.357971	-1.413308	1.445202
C	-4.628825	-0.454378	-0.516485
C	-4.399185	-1.526679	-1.544476
C	-3.235588	-1.896132	-2.060845
H	1.851039	0.245241	-1.052232
H	2.737342	-0.666131	1.762640
H	3.542716	-3.169865	-0.741152
H	4.044095	-2.321253	0.719907
H	2.771932	-3.532501	0.800790
H	0.409239	-2.990124	-0.137972
H	0.177942	-1.490095	-1.040584
H	1.204073	-2.757665	-1.689455
H	4.653679	-0.667540	-0.922780
H	-1.330766	1.277138	1.931156
H	3.994154	2.901063	1.014442
H	2.563786	2.193370	0.267432
H	3.605092	3.280320	-0.649192
H	6.009517	2.434938	-1.351078
H	6.461460	0.782687	-0.929611
H	6.359778	2.028733	0.316154
H	-1.033511	2.128576	-0.890938
H	-1.802068	3.029160	0.405307
H	-3.270822	-1.993629	1.327467
H	-1.536326	-2.023294	1.063612
H	-2.165340	-1.259986	2.507508
H	-5.357304	0.258215	-0.913808
H	-5.109104	-0.906414	0.357871
H	-5.301094	-2.030238	-1.878172
H	-3.180499	-2.683415	-2.799796
H	-2.299558	-1.432785	-1.776186

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	C12	1.429647
O1	C10	1.340376
O2	C10	1.202400
O3	C18	1.203498
C4	C6	1.520107
C4	C7	1.510564
C4	C5	1.491697
C4	C8	1.509756
C5	C6	1.516209
C5	C9	1.485268
C5	H23	1.086312
C6	C10	1.478425
C6	H24	1.083891
C7	H27	1.091029
C7	H26	1.089666
C7	H25	1.092007
C8	H30	1.091491
C8	H28	1.092086
C8	H29	1.087634
C9	C11	1.333650
C9	H31	1.085982
C11	C13	1.498261
C11	C14	1.498302
C12	C15	1.522676
C12	H32	1.092900
C12	C16	1.510664
C13	H33	1.092662
C13	H34	1.088020
C13	H35	1.093058
C14	H36	1.092754
C14	H37	1.089273
C14	H38	1.092722
C15	H40	1.090243
C15	H39	1.091757
C15	C18	1.518326
C16	C17	1.339883
C16	C19	1.485409
C17	C20	1.489837
C17	C18	1.475223
C19	H43	1.090462
C19	H42	1.092151
C19	H41	1.088086
C20	H44	1.093771
C20	C21	1.503107
C20	H45	1.095218
C21	C22	1.325553
C21	H46	1.085525
C22	H47	1.081156
C22	H48	1.082531

Total SCF energy

	Value	Units
Total Energy	-965.40224148	Eh
Nuclear Repulsion	1850.11600274	Eh
Electronic Energy	-2815.51824423	Eh
One Electron Energy	-4986.01757891	Eh
Two Electron Energy	2170.49933468	Eh
Potential Energy	-1926.44961227	Eh
Kinetic Energy	961.04737079	Eh
Virial Ratio	2.00453138
Dispersion correction	-0.025410211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.20049	-16.35069	0.84980
y	-8.90120	8.11071	-0.79049
z	-4.19457	4.23274	0.03817
μ [Debye]			2.95166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40224148	Eh
Final Single Point Energy	-965.4276517
Nuclear Repulsion	1850.11600274	Eh
Dispersion correction	-0.025410211	Eh

Report data

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