Bioallethrin_CONF108_gas

Title:	Bioallethrin_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453865
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_CONF108_gas
O	-0.335750	0.096769	0.917369
O	0.572128	-1.934389	1.196525
O	-4.731489	1.398242	0.674288
C	3.073924	-0.236540	2.058081
C	3.247898	-0.736825	0.665598
C	1.973060	-0.003284	1.033866
C	3.820919	1.004062	2.488091
C	2.885932	-1.234276	3.174396
C	4.216949	-0.125438	-0.280212
C	0.695997	-0.743512	1.067267
C	4.023529	0.025258	-1.591019
C	-1.665687	-0.425909	0.938098
C	2.769152	-0.399698	-2.292079
C	5.068841	0.642341	-2.470197
C	-2.611241	0.598871	1.551823
C	-2.181533	-0.640970	-0.466074
C	-3.337318	0.002316	-0.677350
C	-3.718312	0.765805	0.526824
C	-1.439807	-1.506178	-1.419874
C	-4.177715	0.051103	-1.912173
C	-3.782231	1.218809	-2.770092
C	-4.519193	2.305566	-2.947579
H	3.109357	-1.810359	0.558685
H	1.888750	1.017892	0.680161
H	3.923550	1.731705	1.683382
H	3.303486	1.494397	3.314160
H	4.824317	0.748460	2.834584
H	3.859898	-1.516190	3.578710
H	2.304446	-0.802829	3.991394
H	2.386331	-2.143111	2.849636
H	5.165254	0.198318	0.139313
H	-1.675445	-1.371765	1.485980
H	2.251664	0.462661	-2.720552
H	2.072837	-0.920561	-1.638086
H	3.002902	-1.066450	-3.125429
H	4.674597	1.518395	-2.991127
H	5.396957	-0.057408	-3.242556
H	5.946540	0.954502	-1.906049
H	-2.110166	1.556954	1.702173
H	-3.018250	0.291567	2.515338
H	-1.196809	-2.468759	-0.968834
H	-2.003359	-1.681303	-2.334451
H	-0.490153	-1.045589	-1.703517
H	-5.227485	0.139963	-1.626795
H	-4.075227	-0.878531	-2.477737
H	-2.806631	1.150228	-3.242294
H	-4.177686	3.125821	-3.564206
H	-5.486561	2.418705	-2.474798

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	1.429110
O1	C10	1.339046
O2	C10	1.204259
O3	C18	1.203433
C4	C5	1.489819
C4	C8	1.508966
C4	C7	1.510630
C4	C6	1.521620
C5	C9	1.485736
C5	H23	1.087704
C5	C6	1.516218
C6	H24	1.083981
C6	C10	1.476463
C7	H25	1.089750
C7	H27	1.091878
C7	H26	1.091126
C8	H28	1.091584
C8	H29	1.091677
C8	H30	1.086762
C9	H31	1.086325
C9	C11	1.333542
C11	C14	1.498807
C11	C13	1.498511
C12	C16	1.511306
C12	H32	1.093121
C12	C15	1.523452
C13	H35	1.092552
C13	H34	1.088053
C13	H33	1.093182
C14	H37	1.092633
C14	H36	1.092825
C14	H38	1.089065
C15	H40	1.090162
C15	H39	1.091606
C15	C18	1.517925
C16	C17	1.339512
C16	C19	1.486094
C17	C20	1.494468
C17	C18	1.475841
C19	H43	1.092904
C19	H41	1.090434
C19	H42	1.088444
C20	H45	1.092971
C20	H44	1.091492
C20	C21	1.501989
C21	H46	1.086036
C21	C22	1.325011
C22	H47	1.081515
C22	H48	1.082646

Total SCF energy

	Value	Units
Total Energy	-965.40532190	Eh
Nuclear Repulsion	1809.01857631	Eh
Electronic Energy	-2774.42389821	Eh
One Electron Energy	-4904.04785128	Eh
Two Electron Energy	2129.62395307	Eh
Potential Energy	-1926.44873888	Eh
Kinetic Energy	961.04341697	Eh
Virial Ratio	2.00453872
Dispersion correction	-0.023326047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.24308	-18.90416	1.33892
y	0.91330	-1.08968	-0.17638
z	-7.77744	7.31387	-0.46357
μ [Debye]			3.62927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4053219	Eh
Final Single Point Energy	-965.42864795
Nuclear Repulsion	1809.01857631	Eh
Dispersion correction	-0.023326047	Eh

Report data

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