Bioresmethrin_CONF204_gas

Title:	Bioresmethrin_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454348
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF204_gas
O	-1.286713	1.592172	0.753932
O	-2.606699	1.511281	-1.051192
O	1.495371	1.081083	-2.625793
C	-4.539152	0.064044	0.976388
C	-3.897513	-0.920868	0.058433
C	-3.028712	0.066083	0.807190
C	-5.377759	1.174046	0.391827
C	-5.031366	-0.410431	2.323150
C	-3.833587	-2.370663	0.375135
C	-2.319425	1.119647	0.051417
C	-2.776972	-3.160579	0.178295
C	-2.823052	-4.619806	0.518167
C	-1.475351	-2.680485	-0.388526
C	-0.446515	2.551421	0.106472
C	0.533358	1.900071	-0.803854
C	1.784914	1.305208	-0.444558
C	0.417790	1.723975	-2.140841
C	2.325521	0.828612	-1.589810
C	3.597131	0.115043	-1.892859
C	4.471605	0.023620	-0.672398
C	4.455547	-1.108805	0.133230
C	5.282978	1.092911	-0.306641
C	5.235799	-1.175545	1.278885
C	6.064157	1.030877	0.836667
C	6.042541	-0.105294	1.633425
H	-4.007713	-0.681944	-0.997014
H	-2.475395	-0.325600	1.653090
H	-5.354389	2.059332	1.029831
H	-5.052942	1.469083	-0.602427
H	-6.417453	0.850015	0.319826
H	-4.403850	-1.197346	2.741483
H	-5.050800	0.414916	3.036783
H	-6.047624	-0.802922	2.246135
H	-4.740914	-2.816818	0.773586
H	-3.781841	-4.911951	0.944876
H	-2.041604	-4.880286	1.236474
H	-2.647984	-5.235064	-0.367860
H	-1.188420	-3.286246	-1.251436
H	-0.670404	-2.784718	0.343758
H	-1.501331	-1.642241	-0.709885
H	0.068859	3.061350	0.919700
H	-1.047536	3.288635	-0.427451
H	2.222908	1.247707	0.538807
H	-0.356264	1.986462	-2.842993
H	4.128023	0.633782	-2.697284
H	3.380199	-0.887997	-2.273894
H	3.824292	-1.947008	-0.136878
H	5.299394	1.984768	-0.921854
H	5.213344	-2.065694	1.893867
H	6.691834	1.870194	1.106217
H	6.652838	-0.155808	2.525487

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	1.335403
O1	C14	1.430138
O2	C10	1.204844
O3	C17	1.345240
O3	C18	1.351352
C4	C6	1.519889
C4	C8	1.510354
C4	C7	1.508999
C4	C5	1.491440
C5	H26	1.087749
C5	C9	1.485359
C5	C6	1.513117
C6	H27	1.084030
C6	C10	1.477930
C7	H29	1.086781
C7	H30	1.091395
C7	H28	1.091479
C8	H32	1.091260
C8	H31	1.089961
C8	H33	1.092136
C9	C11	1.333847
C9	H34	1.086766
C11	C12	1.498993
C11	C13	1.498664
C12	H36	1.092921
C12	H35	1.089360
C12	H37	1.092811
C13	H38	1.092652
C13	H40	1.087151
C13	H39	1.093181
C14	H42	1.090772
C14	H41	1.089485
C14	C15	1.487650
C15	C17	1.353477
C15	C16	1.431554
C16	H43	1.078031
C16	C18	1.353145
C17	H44	1.077533
C18	C19	1.489299
C19	H46	1.094686
C19	H45	1.094548
C19	C20	1.504190
C20	C21	1.389849
C20	C22	1.391218
C21	C23	1.387722
C21	H47	1.083525
C22	C24	1.386089
C22	H48	1.083589
C23	C25	1.386351
C23	H49	1.082161
C24	H50	1.082168
C24	C25	1.387867
C25	H51	1.082030

Total SCF energy

	Value	Units
Total Energy	-1079.73290077	Eh
Nuclear Repulsion	2098.17773367	Eh
Electronic Energy	-3177.91063443	Eh
One Electron Energy	-5634.70711499	Eh
Two Electron Energy	2456.79648055	Eh
Potential Energy	-2154.64370143	Eh
Kinetic Energy	1074.91080067	Eh
Virial Ratio	2.00448605
Dispersion correction	-0.023295858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.01455	18.44146	0.42691
y	-14.45659	14.13991	-0.31668
z	9.08719	-8.45858	0.62861
μ [Debye]			2.09245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73290077	Eh
Final Single Point Energy	-1079.75619662
Nuclear Repulsion	2098.17773367	Eh
Dispersion correction	-0.023295858	Eh

Report data

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