Bioresmethrin_CONF240_gas

Title:	Bioresmethrin_CONF240_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454359
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_CONF240_gas
O	-1.235885	1.386851	1.254931
O	-2.445803	1.887033	-0.560075
O	1.633612	1.685096	-2.059825
C	-4.547346	0.033934	0.887454
C	-3.903964	-0.670803	-0.258143
C	-3.031168	-0.001984	0.782356
C	-5.305180	1.313158	0.627620
C	-5.131379	-0.786573	2.012951
C	-3.919171	-2.149868	-0.394057
C	-2.238858	1.185133	0.397338
C	-2.921449	-2.886411	-0.885084
C	-3.040055	-4.375166	-1.013445
C	-1.619352	-2.308269	-1.349374
C	-0.316647	2.438803	0.942769
C	0.661913	2.018729	-0.095655
C	1.856785	1.253983	0.098039
C	0.584670	2.242175	-1.428239
C	2.404535	1.082594	-1.127611
C	3.624477	0.378519	-1.612071
C	4.471888	-0.104263	-0.467547
C	5.496633	0.689023	0.035806
C	4.225279	-1.335391	0.130262
C	6.263841	0.261324	1.108683
C	4.987874	-1.766015	1.205886
C	6.010654	-0.968659	1.697498
H	-3.943840	-0.121540	-1.195959
H	-2.539836	-0.657096	1.492743
H	-4.900207	1.880591	-0.206442
H	-6.347316	1.082007	0.398698
H	-5.298389	1.957498	1.509149
H	-4.561439	-1.695133	2.207256
H	-5.155066	-0.206745	2.937050
H	-6.157462	-1.081671	1.782972
H	-4.833946	-2.655615	-0.097429
H	-2.929522	-4.689284	-2.054278
H	-3.999687	-4.743154	-0.652581
H	-2.251743	-4.881641	-0.450801
H	-0.788461	-2.698552	-0.755864
H	-1.586485	-1.222620	-1.295944
H	-1.420923	-2.595328	-2.384868
H	0.189569	2.650661	1.883967
H	-0.853388	3.337802	0.637330
H	2.253243	0.886839	1.030934
H	-0.141822	2.752089	-2.038974
H	4.206791	1.050132	-2.249768
H	3.336587	-0.464981	-2.248092
H	5.696393	1.652683	-0.417484
H	3.427123	-1.962534	-0.249031
H	7.061312	0.889119	1.484004
H	4.785126	-2.727757	1.658715
H	6.609231	-1.305971	2.533312

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	1.431449
O1	C10	1.334957
O2	C10	1.205043
O3	C18	1.351427
O3	C17	1.345183
C4	C8	1.510321
C4	C7	1.509384
C4	C6	1.520241
C4	C5	1.490969
C5	H26	1.087556
C5	C6	1.513846
C5	C9	1.485374
C6	H27	1.084080
C6	C10	1.478256
C7	H30	1.091931
C7	H29	1.091734
C7	H28	1.087034
C8	H32	1.091201
C8	H31	1.089985
C8	H33	1.092163
C9	H34	1.086546
C9	C11	1.333811
C11	C13	1.498422
C11	C12	1.498978
C12	H36	1.089280
C12	H35	1.092804
C12	H37	1.092941
C13	H39	1.087460
C13	H40	1.092714
C13	H38	1.093140
C14	C15	1.487403
C14	H41	1.089492
C14	H42	1.090680
C15	C16	1.431808
C15	C17	1.353394
C16	H43	1.078085
C16	C18	1.353374
C17	H44	1.077404
C18	C19	1.489524
C19	C20	1.503702
C19	H46	1.094941
C19	H45	1.093989
C20	C22	1.390636
C20	C21	1.390241
C21	C23	1.386578
C21	H47	1.083520
C22	C24	1.387067
C22	H48	1.083616
C23	C25	1.386962
C23	H49	1.082106
C24	C25	1.386917
C24	H50	1.082178
C25	H51	1.081970

Total SCF energy

	Value	Units
Total Energy	-1079.73284529	Eh
Nuclear Repulsion	2099.36990382	Eh
Electronic Energy	-3179.10274911	Eh
One Electron Energy	-5637.08935570	Eh
Two Electron Energy	2457.98660659	Eh
Potential Energy	-2154.64087535	Eh
Kinetic Energy	1074.90803006	Eh
Virial Ratio	2.00448858
Dispersion correction	-0.023255266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.09845	19.46725	0.36879
y	-15.26514	14.76130	-0.50384
z	3.25314	-2.75487	0.49828
μ [Debye]			2.03049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73284529	Eh
Final Single Point Energy	-1079.75610055
Nuclear Repulsion	2099.36990382	Eh
Dispersion correction	-0.023255266	Eh

Report data

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