Bioresmethrin_CONF705_gas

Title:	Bioresmethrin_CONF705_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454424
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_CONF705_gas
O	-1.021365	1.275650	0.195981
O	-3.110187	1.909034	-0.290738
O	3.133946	2.604947	0.020504
C	-3.874864	-0.544017	1.500352
C	-3.924936	-0.956708	0.060105
C	-2.687439	-0.276126	0.594694
C	-4.768872	0.579870	1.963558
C	-3.667561	-1.609825	2.549159
C	-3.846928	-2.373544	-0.367121
C	-2.339499	1.080908	0.120317
C	-4.871533	-3.110403	-0.798737
C	-4.676889	-4.531099	-1.236089
C	-6.278971	-2.603892	-0.886247
C	-0.513293	2.537538	-0.244179
C	0.958827	2.404070	-0.364870
C	1.680279	1.644143	-1.338685
C	1.902943	2.958438	0.428936
C	2.993897	1.802741	-1.055294
C	4.230132	1.243522	-1.659016
C	4.917525	0.245934	-0.755982
C	6.179595	0.498590	-0.236202
C	4.283368	-0.948058	-0.425842
C	6.801516	-0.423939	0.594583
C	4.901208	-1.872159	0.399819
C	6.164971	-1.612494	0.913086
H	-4.538026	-0.311923	-0.562356
H	-1.828475	-0.914825	0.770957
H	-5.728518	0.170940	2.285785
H	-4.331926	1.099664	2.818625
H	-4.962375	1.316816	1.188665
H	-2.999949	-2.403187	2.215764
H	-3.245084	-1.177243	3.457588
H	-4.619177	-2.075532	2.811389
H	-2.866359	-2.839627	-0.329358
H	-3.640241	-4.851323	-1.138159
H	-4.971167	-4.664420	-2.280185
H	-5.296656	-5.213213	-0.648748
H	-6.946568	-3.227522	-0.287529
H	-6.648891	-2.651815	-1.912731
H	-6.389383	-1.579596	-0.537902
H	-0.780961	3.318297	0.472697
H	-0.962969	2.809605	-1.201487
H	1.265461	1.056002	-2.141712
H	1.842990	3.606418	1.288554
H	4.923288	2.049464	-1.915136
H	3.954377	0.765256	-2.601522
H	6.682663	1.426798	-0.479502
H	3.291397	-1.150155	-0.812853
H	7.784467	-0.210592	0.993852
H	4.395850	-2.797026	0.645338
H	6.648352	-2.332930	1.559566

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	1.429769
O1	C10	1.334589
O2	C10	1.203627
O3	C17	1.344299
O3	C18	1.349255
C4	C8	1.509608
C4	C7	1.508951
C4	C5	1.499044
C4	C6	1.517221
C5	H26	1.085857
C5	C6	1.510091
C5	C9	1.481901
C6	H27	1.084815
C6	C10	1.479066
C7	H30	1.086735
C7	H29	1.091901
C7	H28	1.091776
C8	H32	1.091264
C8	H31	1.089165
C8	H33	1.091431
C9	H34	1.086359
C9	C11	1.333817
C11	C12	1.499180
C11	C13	1.498363
C12	H37	1.092868
C12	H35	1.089391
C12	H36	1.092937
C13	H39	1.092157
C13	H38	1.092274
C13	H40	1.087528
C14	H41	1.093225
C14	C15	1.483077
C14	H42	1.092093
C15	C16	1.430489
C15	C17	1.352334
C16	C18	1.353165
C16	H43	1.078349
C17	H44	1.078154
C18	C19	1.485087
C19	H45	1.093437
C19	H46	1.092290
C19	C20	1.511013
C20	C22	1.391677
C20	C21	1.388102
C21	C23	1.388542
C21	H47	1.083440
C22	C24	1.384704
C22	H48	1.083802
C23	H49	1.082185
C23	C25	1.385387
C24	C25	1.388512
C24	H50	1.082148
C25	H51	1.081953

Total SCF energy

	Value	Units
Total Energy	-1079.73229715	Eh
Nuclear Repulsion	2019.36497534	Eh
Electronic Energy	-3099.09727249	Eh
One Electron Energy	-5476.87631795	Eh
Two Electron Energy	2377.77904546	Eh
Potential Energy	-2154.65520282	Eh
Kinetic Energy	1074.92290567	Eh
Virial Ratio	2.00447417
Dispersion correction	-0.021344129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.88677	28.14043	0.25365
y	-19.49917	18.89761	-0.60156
z	3.46298	-3.37936	0.08362
μ [Debye]			1.67297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73229715	Eh
Final Single Point Energy	-1079.75364128
Nuclear Repulsion	2019.36497534	Eh
Dispersion correction	-0.021344129	Eh

Report data

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