Bioresmethrin_CONF340_gas

Title:	Bioresmethrin_CONF340_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454383
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_CONF340_gas
O	-1.555354	1.803673	0.033692
O	-1.147786	0.886534	2.034275
O	2.808266	1.875393	0.558275
C	-1.934401	-1.714565	0.426701
C	-3.007699	-1.323597	1.388876
C	-2.470389	-0.290923	0.427661
C	-0.548548	-2.012142	0.945948
C	-2.311139	-2.541087	-0.780571
C	-4.393354	-1.845122	1.263459
C	-1.656513	0.830383	0.944318
C	-5.518299	-1.134987	1.360004
C	-6.861900	-1.789333	1.238047
C	-5.554708	0.343063	1.602608
C	-0.697423	2.902551	0.355350
C	0.732249	2.545029	0.159639
C	1.438400	2.440553	-1.080627
C	1.623062	2.181741	1.111649
C	2.691437	2.028786	-0.777493
C	3.866671	1.677831	-1.613768
C	4.171777	0.197299	-1.595873
C	5.399422	-0.274808	-1.152696
C	3.218305	-0.719898	-2.028843
C	5.676877	-1.635273	-1.147601
C	3.491422	-2.077466	-2.026685
C	4.724342	-2.540228	-1.586277
H	-2.660218	-1.184580	2.410319
H	-3.096024	-0.039962	-0.421572
H	-0.458835	-3.079172	1.159253
H	0.213535	-1.759975	0.205525
H	-0.314156	-1.472083	1.860210
H	-3.301177	-2.291883	-1.162097
H	-1.593232	-2.389186	-1.588293
H	-2.309712	-3.605222	-0.534928
H	-4.481672	-2.917757	1.111209
H	-7.452836	-1.643319	2.145538
H	-6.782370	-2.860716	1.058327
H	-7.438310	-1.352296	0.418671
H	-4.568567	0.777792	1.744033
H	-6.146121	0.567735	2.493546
H	-6.039636	0.862603	0.771962
H	-0.879907	3.248373	1.373871
H	-0.996336	3.695612	-0.329515
H	1.054964	2.642946	-2.068250
H	1.541539	2.087825	2.181865
H	4.746972	2.239271	-1.288730
H	3.656795	2.001979	-2.635847
H	6.148165	0.426601	-0.804513
H	2.249637	-0.365983	-2.362397
H	6.638519	-1.986333	-0.796847
H	2.740480	-2.777915	-2.368291
H	4.937888	-3.600932	-1.583244

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	1.430749
O1	C10	1.336700
O2	C10	1.204144
O3	C17	1.343421
O3	C18	1.349613
C4	C8	1.510820
C4	C5	1.493521
C4	C6	1.521197
C4	C7	1.509556
C5	H26	1.087849
C5	C9	1.485852
C5	C6	1.509653
C6	C10	1.478735
C6	H27	1.084250
C7	H30	1.087418
C7	H28	1.091834
C7	H29	1.092055
C8	H33	1.092120
C8	H31	1.089881
C8	H32	1.091274
C9	H34	1.086980
C9	C11	1.333834
C11	C13	1.498270
C11	C12	1.499435
C12	H36	1.089259
C12	H35	1.092733
C12	H37	1.092990
C13	H38	1.086952
C13	H39	1.092711
C13	H40	1.093183
C14	C15	1.486636
C14	H42	1.089649
C14	H41	1.090999
C15	C17	1.353458
C15	C16	1.431022
C16	H43	1.078603
C16	C18	1.353345
C17	H44	1.077418
C18	C19	1.484487
C19	H45	1.093524
C19	C20	1.511749
C19	H46	1.092596
C20	C21	1.387949
C20	C22	1.392057
C21	H47	1.083431
C21	C23	1.388478
C22	C24	1.384770
C22	H48	1.083897
C23	H49	1.082140
C23	C25	1.385173
C24	C25	1.388596
C24	H50	1.082237
C25	H51	1.081991

Total SCF energy

	Value	Units
Total Energy	-1079.73198176	Eh
Nuclear Repulsion	2118.52504577	Eh
Electronic Energy	-3198.25702754	Eh
One Electron Energy	-5675.47774427	Eh
Two Electron Energy	2477.22071674	Eh
Potential Energy	-2154.64425519	Eh
Kinetic Energy	1074.91227343	Eh
Virial Ratio	2.00448382
Dispersion correction	-0.023805726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.20398	22.94123	-0.26275
y	-13.87289	13.90285	0.02996
z	0.08710	-0.78329	-0.69618
μ [Debye]			1.89293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73198176	Eh
Final Single Point Energy	-1079.75578749
Nuclear Repulsion	2118.52504577	Eh
Dispersion correction	-0.023805726	Eh

Report data

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