Bioresmethrin_CONF164_gas

Title:	Bioresmethrin_CONF164_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454332
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_CONF164_gas
O	-1.275261	1.638284	0.670084
O	-2.560650	1.540594	-1.158887
O	1.548734	1.019817	-2.662975
C	-4.570016	0.212350	0.876536
C	-3.947471	-0.819149	-0.003113
C	-3.057909	0.160357	0.730414
C	-5.364402	1.329649	0.246202
C	-5.097020	-0.206872	2.228412
C	-3.938383	-2.260040	0.357886
C	-2.305167	1.172431	-0.040285
C	-2.905566	-3.090963	0.208957
C	-3.007440	-4.535045	0.597536
C	-1.577984	-2.673678	-0.346910
C	-0.404068	2.567254	0.018300
C	0.574910	1.881632	-0.867501
C	1.813285	1.275001	-0.482080
C	0.473535	1.684355	-2.202623
C	2.361373	0.771457	-1.612240
C	3.626635	0.036422	-1.889532
C	4.483345	-0.056077	-0.656677
C	5.311394	1.001742	-0.294543
C	4.435901	-1.177694	0.162594
C	6.078591	0.938866	0.858298
C	5.202144	-1.245388	1.317611
C	6.025924	-0.186807	1.668284
H	-4.034922	-0.607531	-1.066614
H	-2.530130	-0.224504	1.595608
H	-5.005707	1.594473	-0.745225
H	-6.409684	1.029061	0.153200
H	-5.335698	2.228083	0.865966
H	-4.502618	-1.002235	2.677656
H	-5.098247	0.638504	2.918507
H	-6.125022	-0.566821	2.147330
H	-4.868090	-2.662959	0.751283
H	-2.255159	-4.793069	1.347020
H	-2.827238	-5.187111	-0.260554
H	-3.986436	-4.781743	1.006444
H	-1.562098	-1.644818	-0.697904
H	-1.298356	-3.313771	-1.186967
H	-0.790031	-2.785074	0.402509
H	0.110764	3.079164	0.830737
H	-0.981781	3.308604	-0.535360
H	2.237585	1.228490	0.507901
H	-0.286975	1.945446	-2.919849
H	4.176083	0.539875	-2.691313
H	3.400169	-0.966722	-2.264621
H	5.352604	1.884913	-0.921052
H	3.791275	-2.006756	-0.104479
H	6.719784	1.769027	1.124744
H	5.155298	-2.127169	1.943178
H	6.625402	-0.238333	2.567658

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	C14	1.430659
O1	C10	1.335047
O2	C10	1.205025
O3	C17	1.345209
O3	C18	1.351336
C4	C8	1.510314
C4	C6	1.520040
C4	C7	1.508883
C4	C5	1.491756
C5	H26	1.087871
C5	C9	1.485453
C5	C6	1.512883
C6	C10	1.478138
C6	H27	1.084080
C7	H30	1.091840
C7	H28	1.087070
C7	H29	1.091612
C8	H32	1.091281
C8	H33	1.092211
C8	H31	1.089833
C9	H34	1.086950
C9	C11	1.333913
C11	C13	1.498529
C11	C12	1.498915
C12	H37	1.089265
C12	H35	1.092808
C12	H36	1.092695
C13	H38	1.087199
C13	H39	1.092523
C13	H40	1.093118
C14	H41	1.089568
C14	C15	1.487655
C14	H42	1.090821
C15	C16	1.431825
C15	C17	1.353420
C16	H43	1.078080
C16	C18	1.353225
C17	H44	1.077477
C18	C19	1.489314
C19	H46	1.094658
C19	H45	1.094628
C19	C20	1.504141
C20	C22	1.389777
C20	C21	1.391326
C21	C23	1.386213
C21	H47	1.083606
C22	C24	1.387723
C22	H48	1.083612
C23	H49	1.082261
C23	C25	1.387801
C24	C25	1.386427
C24	H50	1.082158
C25	H51	1.082082

Total SCF energy

	Value	Units
Total Energy	-1079.73290018	Eh
Nuclear Repulsion	2095.72370342	Eh
Electronic Energy	-3175.45660361	Eh
One Electron Energy	-5629.80394429	Eh
Two Electron Energy	2454.34734069	Eh
Potential Energy	-2154.63946643	Eh
Kinetic Energy	1074.90656625	Eh
Virial Ratio	2.00449000
Dispersion correction	-0.023229090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.63700	19.04199	0.40499
y	-13.81937	13.51456	-0.30480
z	9.27853	-8.63135	0.64719
μ [Debye]			2.08950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73290018	Eh
Final Single Point Energy	-1079.75612927
Nuclear Repulsion	2095.72370342	Eh
Dispersion correction	-0.023229090	Eh

Report data

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