Bioresmethrin_CONF531_gas

Title:	Bioresmethrin_CONF531_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454404
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_CONF531_gas
O	-1.052900	1.472079	1.458705
O	-2.456201	2.604806	0.136518
O	1.492650	3.198391	-1.701618
C	-2.252512	-0.944273	-0.097686
C	-2.652149	-0.921979	1.349380
C	-2.868973	0.306125	0.506349
C	-0.786147	-0.995235	-0.452407
C	-3.121940	-1.694797	-1.076653
C	-3.827112	-1.680208	1.852849
C	-2.124790	1.577552	0.666175
C	-3.800743	-2.961013	2.222774
C	-5.024337	-3.655763	2.737783
C	-2.563976	-3.804812	2.160748
C	-0.166157	2.593390	1.502536
C	0.686177	2.640784	0.286335
C	1.724542	1.722599	-0.070240
C	0.592279	3.504560	-0.749885
C	2.172633	2.106327	-1.287559
C	3.215818	1.558672	-2.197978
C	3.695066	0.214523	-1.721269
C	2.925426	-0.923690	-1.943850
C	4.887725	0.086991	-1.021286
C	3.342660	-2.161925	-1.483533
C	5.309884	-1.151584	-0.557925
C	4.538812	-2.279582	-0.788997
H	-1.818651	-0.854594	2.042416
H	-3.888579	0.491762	0.184532
H	-0.584750	-0.457661	-1.381164
H	-0.144839	-0.572179	0.315557
H	-0.480125	-2.033451	-0.599403
H	-2.977729	-1.312221	-2.088577
H	-2.864741	-2.756122	-1.080562
H	-4.181759	-1.619926	-0.837584
H	-4.766390	-1.139770	1.928830
H	-4.864300	-4.037245	3.749384
H	-5.276268	-4.519144	2.116763
H	-5.890613	-2.995849	2.762304
H	-2.736825	-4.699842	1.557910
H	-2.280740	-4.153722	3.157167
H	-1.711889	-3.277487	1.736062
H	0.436175	2.432755	2.396305
H	-0.723320	3.522393	1.630420
H	2.081326	0.881309	0.501856
H	-0.062723	4.338192	-0.943312
H	4.058596	2.253266	-2.270428
H	2.808213	1.473655	-3.210122
H	1.987474	-0.837012	-2.479694
H	5.494388	0.965217	-0.835639
H	2.734602	-3.037657	-1.669177
H	6.243202	-1.233400	-0.016580
H	4.867632	-3.246333	-0.431278

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	1.337227
O1	C14	1.430235
O2	C10	1.202340
O3	C18	1.351453
O3	C17	1.345438
C4	C7	1.509520
C4	C6	1.519335
C4	C5	1.501402
C4	C8	1.509161
C5	H26	1.086075
C5	C6	1.505308
C5	C9	1.486247
C6	C10	1.481850
C6	H27	1.085184
C7	H28	1.091850
C7	H29	1.086288
C7	H30	1.092314
C8	H33	1.089025
C8	H32	1.092052
C8	H31	1.091399
C9	C11	1.333417
C9	H34	1.086319
C11	C13	1.498478
C11	C12	1.498364
C12	H35	1.092921
C12	H37	1.089276
C12	H36	1.092960
C13	H39	1.093074
C13	H40	1.088339
C13	H38	1.092872
C14	H41	1.089693
C14	C15	1.485888
C14	H42	1.090794
C15	C17	1.352286
C15	C16	1.431227
C16	H43	1.078127
C16	C18	1.352737
C17	H44	1.077675
C18	C19	1.488967
C19	H46	1.094443
C19	H45	1.094525
C19	C20	1.504549
C20	C22	1.388768
C20	C21	1.391911
C21	C23	1.385353
C21	H47	1.083695
C22	C24	1.388161
C22	H48	1.083414
C23	C25	1.388165
C23	H49	1.082176
C24	C25	1.385758
C24	H50	1.082049
C25	H51	1.081986

Total SCF energy

	Value	Units
Total Energy	-1079.72904264	Eh
Nuclear Repulsion	2146.59087812	Eh
Electronic Energy	-3226.31992075	Eh
One Electron Energy	-5731.30666590	Eh
Two Electron Energy	2504.98674515	Eh
Potential Energy	-2154.64909190	Eh
Kinetic Energy	1074.92004927	Eh
Virial Ratio	2.00447381
Dispersion correction	-0.025930833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.66969	14.25328	0.58359
y	-25.21267	24.20066	-1.01201
z	5.66045	-5.36038	0.30007
μ [Debye]			3.06578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72904264	Eh
Final Single Point Energy	-1079.75497347
Nuclear Repulsion	2146.59087812	Eh
Dispersion correction	-0.025930833	Eh

Report data

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