Bioallethrin_CONF66_gas

Title:	Bioallethrin_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453917
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_CONF66_gas
O	-0.402983	0.365475	1.701300
O	-0.157471	0.224407	-0.518924
O	-4.073171	2.498103	-0.444884
C	2.395037	-1.403242	0.334498
C	2.780098	-0.031821	-0.132029
C	1.708344	-0.182007	0.922863
C	3.324131	-2.149066	1.262068
C	1.664679	-2.312497	-0.622945
C	4.071430	0.592613	0.222922
C	0.308626	0.154242	0.587632
C	5.001727	1.024753	-0.630789
C	-1.792873	0.661511	1.592887
C	4.892336	0.932566	-2.122113
C	6.271907	1.648091	-0.134525
C	-2.156049	2.004175	0.963683
C	-2.595867	-0.357244	0.823361
C	-3.519657	0.225263	0.049559
C	-3.366113	1.689380	0.100335
C	-2.369842	-1.813267	1.009065
C	-4.538402	-0.442883	-0.817759
C	-3.906501	-1.010757	-2.053636
C	-3.967653	-2.283603	-2.419059
H	2.384502	0.225648	-1.108794
H	1.991920	0.051928	1.943380
H	2.780411	-2.919121	1.811873
H	4.114623	-2.640393	0.692323
H	3.804933	-1.500472	1.992831
H	1.033625	-3.022276	-0.082880
H	1.036925	-1.773212	-1.328103
H	2.388495	-2.892756	-1.198143
H	4.273522	0.706743	1.283965
H	-2.118477	0.636483	2.637002
H	3.961903	0.487152	-2.464795
H	5.710604	0.333168	-2.527984
H	4.977291	1.920903	-2.579359
H	7.145269	1.092390	-0.484843
H	6.313612	1.686409	0.953136
H	6.381776	2.668505	-0.509920
H	-1.360889	2.388851	0.324006
H	-2.387322	2.777817	1.695902
H	-2.060848	-2.049630	2.027678
H	-3.260842	-2.392350	0.772791
H	-1.580708	-2.159043	0.337508
H	-5.293046	0.297272	-1.097615
H	-5.057017	-1.233412	-0.268736
H	-3.356862	-0.304510	-2.667465
H	-3.488342	-2.636670	-3.321686
H	-4.501788	-3.022253	-1.833067

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	1.338381
O1	C12	1.425196
O2	C10	1.202762
O3	C18	1.204669
C4	C5	1.498905
C4	C8	1.508928
C4	C6	1.519584
C4	C7	1.509919
C5	H23	1.084830
C5	C6	1.511294
C5	C9	1.477649
C6	H24	1.084710
C6	C10	1.478057
C7	H26	1.091279
C7	H25	1.091284
C7	H27	1.088972
C8	H28	1.092559
C8	H30	1.091542
C8	H29	1.087268
C9	H31	1.086130
C9	C11	1.334549
C11	C13	1.498170
C11	C14	1.499395
C12	H32	1.093993
C12	C15	1.526611
C12	C16	1.508254
C13	H35	1.092292
C13	H33	1.086982
C13	H34	1.092507
C14	H38	1.092812
C14	H37	1.089135
C14	H36	1.092835
C15	H39	1.090615
C15	H40	1.090025
C15	C18	1.519447
C16	C19	1.485118
C16	C17	1.338459
C17	C18	1.473022
C17	C20	1.495494
C19	H41	1.090375
C19	H43	1.092375
C19	H42	1.088597
C20	H45	1.093309
C20	C21	1.499724
C20	H44	1.093452
C21	H46	1.085207
C21	C22	1.325674
C22	H48	1.083647
C22	H47	1.081264

Total SCF energy

	Value	Units
Total Energy	-965.40262654	Eh
Nuclear Repulsion	1821.00724233	Eh
Electronic Energy	-2786.40986886	Eh
One Electron Energy	-4928.22801488	Eh
Two Electron Energy	2141.81814601	Eh
Potential Energy	-1926.45860926	Eh
Kinetic Energy	961.05598272	Eh
Virial Ratio	2.00452278
Dispersion correction	-0.023574504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.25887	-20.96137	1.29750
y	-12.35378	11.20233	-1.15145
z	-4.19434	5.15022	0.95587
μ [Debye]			5.03447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40262654	Eh
Final Single Point Energy	-965.42620104
Nuclear Repulsion	1821.00724233	Eh
Dispersion correction	-0.023574504	Eh

Report data

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