Bioresmethrin_CONF9_gas

Title:	Bioresmethrin_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454441
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_CONF9_gas
O	-1.919460	2.278156	0.816294
O	-1.960447	1.733343	-1.353553
O	2.337320	2.093471	0.956884
C	-3.648962	-0.735012	-0.461748
C	-2.202809	-1.097599	-0.407282
C	-2.690511	0.159324	0.295715
C	-4.253388	-0.297676	-1.773457
C	-4.613988	-1.505338	0.409031
C	-1.698770	-2.256993	0.371332
C	-2.180653	1.451726	-0.203149
C	-0.654250	-2.251440	1.202201
C	-0.238408	-3.498014	1.923333
C	0.180863	-1.043758	1.498975
C	-1.055932	3.389436	0.548167
C	0.347285	2.910263	0.410590
C	1.001335	2.439231	-0.771937
C	1.217709	2.673662	1.421098
C	2.199128	1.948245	-0.378860
C	3.263257	1.206739	-1.104335
C	3.141753	-0.284737	-0.886180
C	4.016958	-0.962572	-0.047993
C	2.113369	-0.995973	-1.498041
C	3.874812	-2.326750	0.170032
C	1.966859	-2.356048	-1.283398
C	2.850596	-3.026848	-0.448186
H	-1.659543	-0.888358	-1.326706
H	-2.753812	0.094479	1.375590
H	-3.543317	0.215914	-2.415468
H	-4.626789	-1.170654	-2.312576
H	-5.099562	0.371729	-1.607540
H	-4.952731	-2.410781	-0.098862
H	-4.168672	-1.806311	1.357324
H	-5.496001	-0.902193	0.630865
H	-2.226740	-3.195189	0.219654
H	-0.884886	-4.344426	1.693763
H	-0.252702	-3.347336	3.005881
H	0.786953	-3.770759	1.661661
H	-0.019978	-0.203170	0.840185
H	1.242185	-1.283463	1.406885
H	0.022247	-0.709480	2.528287
H	-1.167010	4.043272	1.412439
H	-1.383451	3.936051	-0.337001
H	0.607432	2.448544	-1.774426
H	1.169155	2.855571	2.482826
H	4.252403	1.553729	-0.795454
H	3.171052	1.436276	-2.167735
H	4.817570	-0.420634	0.441030
H	1.410980	-0.475291	-2.138718
H	4.566618	-2.841410	0.824166
H	1.156578	-2.892541	-1.758626
H	2.739575	-4.090444	-0.281612

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	1.338085
O1	C14	1.432660
O2	C10	1.204669
O3	C18	1.350703
O3	C17	1.343743
C4	C7	1.509031
C4	C6	1.514006
C4	C8	1.510938
C4	C5	1.491910
C5	H26	1.088237
C5	C9	1.484752
C5	C6	1.520498
C6	C10	1.476185
C6	H27	1.083671
C7	H28	1.086349
C7	H30	1.091624
C7	H29	1.091865
C8	H33	1.091303
C8	H31	1.092030
C8	H32	1.090023
C9	H34	1.087185
C9	C11	1.334690
C11	C12	1.498967
C11	C13	1.497993
C12	H36	1.093077
C12	H35	1.089518
C12	H37	1.092807
C13	H38	1.086706
C13	H40	1.093793
C13	H39	1.091945
C14	H41	1.089406
C14	H42	1.090678
C14	C15	1.489145
C15	C17	1.354527
C15	C16	1.431091
C16	C18	1.352880
C16	H43	1.077140
C17	H44	1.078293
C18	C19	1.486108
C19	H46	1.091791
C19	H45	1.092803
C19	C20	1.512235
C20	C21	1.388525
C20	C22	1.392050
C21	C23	1.388784
C21	H47	1.083430
C22	H48	1.083941
C22	C24	1.384681
C23	H49	1.082295
C23	C25	1.386127
C24	H50	1.081768
C24	C25	1.388720
C25	H51	1.082270

Total SCF energy

	Value	Units
Total Energy	-1079.72954668	Eh
Nuclear Repulsion	2270.91494046	Eh
Electronic Energy	-3350.64448714	Eh
One Electron Energy	-5980.32344392	Eh
Two Electron Energy	2629.67895678	Eh
Potential Energy	-2154.64736358	Eh
Kinetic Energy	1074.91781690	Eh
Virial Ratio	2.00447637
Dispersion correction	-0.030631406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.42509	11.64405	0.21896
y	-16.76095	16.53299	-0.22796
z	2.88099	-2.36325	0.51774
μ [Debye]			1.54185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72954668	Eh
Final Single Point Energy	-1079.76017808
Nuclear Repulsion	2270.91494046	Eh
Dispersion correction	-0.030631406	Eh

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