Bioresmethrin_CONF567_gas

Title:	Bioresmethrin_CONF567_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454410
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_CONF567_gas
O	-1.754729	1.967569	0.077854
O	-2.029664	0.213353	-1.285788
O	2.681571	1.760076	0.397734
C	-4.724819	-0.065947	0.299400
C	-3.720418	-1.069418	0.778958
C	-3.338623	0.397165	0.705642
C	-5.129505	-0.099847	-1.154628
C	-5.855034	0.358530	1.208007
C	-3.805781	-1.742448	2.086659
C	-2.321410	0.815421	-0.283368
C	-3.497990	-3.014261	2.354086
C	-3.634696	-3.560628	3.744499
C	-3.005385	-4.009958	1.347549
C	-0.711968	2.488834	-0.753747
C	0.617500	1.921145	-0.404738
C	1.116964	0.602618	-0.656671
C	1.618752	2.566098	0.238941
C	2.368333	0.562905	-0.143295
C	3.395977	-0.507745	-0.084366
C	4.645270	-0.182523	-0.867671
C	4.586507	-0.033267	-2.250042
C	5.869037	-0.030456	-0.230427
C	5.728291	0.254628	-2.978857
C	7.015871	0.260041	-0.956918
C	6.948738	0.402201	-2.333218
H	-3.284046	-1.656019	-0.021324
H	-3.293242	0.933534	1.646912
H	-4.342102	-0.470400	-1.805842
H	-5.997649	-0.750341	-1.275923
H	-5.414073	0.895038	-1.503606
H	-6.665067	-0.372258	1.177055
H	-5.551258	0.468823	2.248019
H	-6.260411	1.318752	0.884770
H	-4.147328	-1.131109	2.916679
H	-4.335818	-4.398923	3.770182
H	-3.986836	-2.809275	4.450401
H	-2.679369	-3.943897	4.112087
H	-3.698125	-4.852369	1.270174
H	-2.044528	-4.427352	1.659439
H	-2.876021	-3.599659	0.348740
H	-0.720921	3.563777	-0.574383
H	-0.947679	2.318903	-1.805326
H	0.599363	-0.202504	-1.150932
H	1.708877	3.569368	0.624059
H	2.940414	-1.421889	-0.471838
H	3.659923	-0.715902	0.956639
H	3.634897	-0.138194	-2.758195
H	5.928590	-0.138997	0.845967
H	5.666666	0.364407	-4.053717
H	7.961920	0.376008	-0.444382
H	7.841457	0.626994	-2.901788

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	1.432001
O1	C10	1.333812
O2	C10	1.205175
O3	C18	1.350574
O3	C17	1.343306
C4	C5	1.498583
C4	C6	1.516919
C4	C7	1.509675
C4	C8	1.511004
C5	C6	1.517237
C5	C9	1.473207
C5	H26	1.083962
C6	H27	1.084316
C6	C10	1.479122
C7	H30	1.092044
C7	H29	1.091572
C7	H28	1.086919
C8	H32	1.089068
C8	H33	1.091256
C8	H31	1.091404
C9	C11	1.335575
C9	H34	1.085966
C11	C12	1.500151
C11	C13	1.499063
C12	H36	1.089418
C12	H37	1.093008
C12	H35	1.093147
C13	H40	1.087520
C13	H39	1.093041
C13	H38	1.093404
C14	C15	1.487133
C14	H41	1.089841
C14	H42	1.090988
C15	C17	1.353807
C15	C16	1.432288
C16	C18	1.353165
C16	H43	1.077231
C17	H44	1.078420
C18	C19	1.485199
C19	C20	1.509990
C19	H46	1.093932
C19	H45	1.092397
C20	C22	1.388096
C20	C21	1.391647
C21	H47	1.083878
C21	C23	1.384820
C22	H48	1.083491
C22	C24	1.388310
C23	H49	1.082208
C23	C25	1.388567
C24	H50	1.082197
C24	C25	1.385250
C25	H51	1.082012

Total SCF energy

	Value	Units
Total Energy	-1079.73379167	Eh
Nuclear Repulsion	2042.45862324	Eh
Electronic Energy	-3122.19241491	Eh
One Electron Energy	-5523.25778535	Eh
Two Electron Energy	2401.06537044	Eh
Potential Energy	-2154.63814648	Eh
Kinetic Energy	1074.90435482	Eh
Virial Ratio	2.00449290
Dispersion correction	-0.021490617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.11686	24.87461	-0.24225
y	-15.65679	15.67922	0.02243
z	8.26144	-7.83631	0.42514
μ [Debye]			1.24503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73379167	Eh
Final Single Point Energy	-1079.75528228
Nuclear Repulsion	2042.45862324	Eh
Dispersion correction	-0.021490617	Eh

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